REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uw8_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.638 174.600 0.064 0.000 1.055 14 S CA 0.000 58.222 58.200 0.036 0.000 1.107 14 S CB 0.000 63.218 63.200 0.030 0.000 0.593 15 V N 1.795 121.731 119.914 0.037 0.000 2.392 15 V HA -0.027 4.471 4.120 0.630 0.000 0.249 15 V C 2.307 178.479 176.094 0.130 0.000 1.059 15 V CA 2.498 64.842 62.300 0.074 0.000 1.051 15 V CB -1.201 30.625 31.823 0.005 0.000 0.658 15 V HN 0.571 nan 8.190 nan 0.000 0.455 16 K N 0.238 120.677 120.400 0.065 0.000 2.113 16 K HA -0.251 4.447 4.320 0.630 0.000 0.208 16 K C 2.158 178.790 176.600 0.054 0.000 1.047 16 K CA 2.337 58.651 56.287 0.046 0.000 0.928 16 K CB -0.203 32.309 32.500 0.020 0.000 0.716 16 K HN 0.742 nan 8.250 nan 0.000 0.446 17 E N -0.581 119.663 120.200 0.073 0.000 2.076 17 E HA -0.124 4.604 4.350 0.630 0.000 0.190 17 E C 1.717 178.373 176.600 0.093 0.000 0.979 17 E CA 0.830 57.270 56.400 0.067 0.000 0.807 17 E CB -0.168 29.570 29.700 0.063 0.000 0.761 17 E HN 0.298 nan 8.360 nan 0.000 0.454 18 F N 1.589 121.541 119.950 0.003 0.000 2.091 18 F HA -0.222 4.678 4.527 0.621 0.000 0.299 18 F C 1.764 177.589 175.800 0.043 0.000 1.103 18 F CA 1.449 59.457 58.000 0.013 0.000 1.228 18 F CB -0.108 38.876 39.000 -0.027 0.000 0.984 18 F HN -0.071 nan 8.300 nan 0.000 0.477 19 L N -0.248 120.958 121.223 -0.028 0.000 2.156 19 L HA -0.104 4.615 4.340 0.630 0.000 0.208 19 L C 2.796 179.585 176.870 -0.136 0.000 1.095 19 L CA 0.852 55.618 54.840 -0.124 0.000 0.770 19 L CB -1.113 40.962 42.059 0.026 0.000 0.914 19 L HN 0.285 nan 8.230 nan 0.000 0.439 20 A N 0.258 123.034 122.820 -0.074 0.000 1.877 20 A HA -0.228 4.470 4.320 0.630 0.000 0.216 20 A C 2.352 179.895 177.584 -0.068 0.000 1.186 20 A CA 1.671 53.675 52.037 -0.055 0.000 0.620 20 A CB -0.327 18.660 19.000 -0.022 0.000 0.822 20 A HN 0.275 nan 8.150 nan 0.000 0.443 21 K N -0.548 119.798 120.400 -0.090 0.000 2.057 21 K HA -0.044 4.654 4.320 0.630 0.000 0.206 21 K C 2.310 178.846 176.600 -0.107 0.000 1.050 21 K CA 1.003 57.240 56.287 -0.083 0.000 0.935 21 K CB -0.304 32.150 32.500 -0.078 0.000 0.715 21 K HN 0.446 nan 8.250 nan 0.000 0.439 22 A N 1.676 124.361 122.820 -0.225 0.000 1.940 22 A HA -0.232 4.466 4.320 0.630 0.000 0.219 22 A C 2.018 179.589 177.584 -0.022 0.000 1.176 22 A CA 1.753 53.707 52.037 -0.138 0.000 0.631 22 A CB -0.339 18.536 19.000 -0.209 0.000 0.814 22 A HN 0.217 nan 8.150 nan 0.000 0.446 23 K N -0.237 120.121 120.400 -0.069 0.000 2.057 23 K HA -0.143 4.555 4.320 0.630 0.000 0.206 23 K C 1.940 178.590 176.600 0.083 0.000 1.050 23 K CA 1.476 57.758 56.287 -0.007 0.000 0.935 23 K CB -0.157 32.308 32.500 -0.059 0.000 0.715 23 K HN 0.612 nan 8.250 nan 0.000 0.439 24 E N 0.467 120.690 120.200 0.038 0.000 2.058 24 E HA -0.205 4.523 4.350 0.630 0.000 0.194 24 E C 1.605 178.246 176.600 0.068 0.000 0.997 24 E CA 1.488 57.916 56.400 0.047 0.000 0.801 24 E CB -0.055 29.659 29.700 0.023 0.000 0.746 24 E HN 0.386 nan 8.360 nan 0.000 0.450 25 D N 0.189 120.636 120.400 0.078 0.000 2.117 25 D HA -0.154 4.864 4.640 0.630 0.000 0.197 25 D C 1.691 178.073 176.300 0.137 0.000 0.987 25 D CA 0.747 54.804 54.000 0.095 0.000 0.829 25 D CB -0.418 40.443 40.800 0.101 0.000 0.961 25 D HN 0.111 nan 8.370 nan 0.000 0.460 26 F N 1.225 121.197 119.950 0.036 0.000 2.102 26 F HA -0.170 4.735 4.527 0.630 0.000 0.298 26 F C 1.968 177.826 175.800 0.098 0.000 1.105 26 F CA 0.885 58.917 58.000 0.054 0.000 1.239 26 F CB -0.254 38.728 39.000 -0.029 0.000 0.991 26 F HN -0.158 nan 8.300 nan 0.000 0.474 27 L N 1.049 122.300 121.223 0.048 0.000 2.079 27 L HA -0.226 4.492 4.340 0.630 0.000 0.210 27 L C 2.350 179.220 176.870 -0.001 0.000 1.081 27 L CA 1.679 56.521 54.840 0.004 0.000 0.752 27 L CB -1.277 40.842 42.059 0.099 0.000 0.896 27 L HN 0.162 nan 8.230 nan 0.000 0.433 28 K N -0.583 119.817 120.400 0.000 0.000 2.032 28 K HA -0.201 4.498 4.320 0.630 0.000 0.209 28 K C 2.070 178.647 176.600 -0.038 0.000 1.048 28 K CA 1.526 57.810 56.287 -0.005 0.000 0.927 28 K CB -0.094 32.410 32.500 0.007 0.000 0.712 28 K HN 0.311 nan 8.250 nan 0.000 0.441 29 K N -0.145 120.215 120.400 -0.068 0.000 2.116 29 K HA -0.123 4.575 4.320 0.630 0.000 0.203 29 K C 1.873 178.393 176.600 -0.132 0.000 1.052 29 K CA 0.866 57.101 56.287 -0.087 0.000 0.952 29 K CB -0.138 32.325 32.500 -0.062 0.000 0.729 29 K HN 0.349 nan 8.250 nan 0.000 0.446 30 W N 2.612 123.636 121.300 -0.461 0.000 2.335 30 W HA -0.222 4.816 4.660 0.629 0.000 0.311 30 W C 1.049 177.430 176.519 -0.231 0.000 1.213 30 W CA 1.512 58.573 57.345 -0.473 0.000 1.274 30 W CB 0.159 29.142 29.460 -0.796 0.000 1.148 30 W HN 0.049 nan 8.180 nan 0.000 0.498 31 E N -0.366 119.758 120.200 -0.128 0.000 2.358 31 E HA -0.084 4.645 4.350 0.630 0.000 0.195 31 E C 0.292 176.795 176.600 -0.163 0.000 1.010 31 E CA 0.722 57.026 56.400 -0.160 0.000 0.856 31 E CB -0.403 29.292 29.700 -0.008 0.000 0.795 31 E HN 0.151 nan 8.360 nan 0.000 0.504 32 N N 0.963 119.581 118.700 -0.138 0.000 2.750 32 N HA 0.192 5.310 4.740 0.630 0.000 0.253 32 N C -2.842 172.600 175.510 -0.112 0.000 1.408 32 N CA -1.565 51.419 53.050 -0.110 0.000 0.780 32 N CB 1.236 39.685 38.487 -0.063 0.000 1.191 32 N HN -0.178 nan 8.380 nan 0.000 0.511 33 P HA 0.145 nan 4.420 nan 0.000 0.268 33 P C -0.477 176.768 177.300 -0.091 0.000 1.205 33 P CA -0.266 62.751 63.100 -0.138 0.000 0.771 33 P CB 0.646 32.232 31.700 -0.189 0.000 0.858 34 A N 2.770 125.546 122.820 -0.074 0.000 2.462 34 A HA 0.297 4.995 4.320 0.630 0.000 0.243 34 A C 0.063 177.616 177.584 -0.050 0.000 1.076 34 A CA 0.350 52.362 52.037 -0.041 0.000 0.773 34 A CB -0.272 18.712 19.000 -0.026 0.000 1.010 34 A HN 0.617 nan 8.150 nan 0.000 0.493 35 Q N 1.239 121.038 119.800 -0.003 0.000 2.320 35 Q HA 0.380 5.098 4.340 0.630 0.000 0.272 35 Q C -0.599 175.454 176.000 0.090 0.000 1.023 35 Q CA -0.573 55.240 55.803 0.017 0.000 0.855 35 Q CB 1.119 29.863 28.738 0.011 0.000 1.367 35 Q HN 0.925 nan 8.270 nan 0.000 0.406 36 N N 1.448 120.243 118.700 0.158 0.000 2.708 36 N HA -0.159 4.959 4.740 0.630 0.000 0.255 36 N C -0.249 175.372 175.510 0.186 0.000 1.046 36 N CA 1.429 54.607 53.050 0.213 0.000 0.715 36 N CB -0.870 37.715 38.487 0.163 0.000 0.895 36 N HN 0.749 nan 8.380 nan 0.000 0.545 37 T N -2.807 111.893 114.554 0.243 0.000 3.122 37 T HA 0.684 5.412 4.350 0.630 0.000 0.250 37 T C 0.645 175.465 174.700 0.199 0.000 1.067 37 T CA 0.482 62.725 62.100 0.238 0.000 0.966 37 T CB 0.439 69.489 68.868 0.303 0.000 1.002 37 T HN 0.671 nan 8.240 nan 0.000 0.542 38 A N 0.175 123.056 122.820 0.102 0.000 2.506 38 A HA 0.740 5.438 4.320 0.630 0.000 0.305 38 A C -1.749 175.438 177.584 -0.663 0.000 1.166 38 A CA -1.025 50.860 52.037 -0.254 0.000 0.638 38 A CB 0.883 19.687 19.000 -0.327 0.000 1.336 38 A HN 0.532 nan 8.150 nan 0.000 0.493 39 H N -0.805 117.683 119.070 -0.970 0.000 2.930 39 H HA 0.536 5.470 4.556 0.630 0.000 0.371 39 H C 0.610 175.451 175.328 -0.810 0.000 1.169 39 H CA -0.553 54.871 56.048 -1.041 0.000 1.157 39 H CB 1.458 30.942 29.762 -0.464 0.000 1.789 39 H HN 0.577 nan 8.280 nan 0.000 0.547 40 L N 1.698 122.420 121.223 -0.835 0.000 2.021 40 L HA -0.209 4.509 4.340 0.630 0.000 0.215 40 L C 0.774 177.711 176.870 0.113 0.000 1.074 40 L CA 2.075 56.807 54.840 -0.180 0.000 0.760 40 L CB -0.167 41.715 42.059 -0.294 0.000 0.889 40 L HN 0.808 nan 8.230 nan 0.000 0.433 41 D N -0.396 120.110 120.400 0.177 0.000 2.311 41 D HA -0.211 4.807 4.640 0.630 0.000 0.212 41 D C 2.029 178.303 176.300 -0.043 0.000 0.972 41 D CA 0.877 54.932 54.000 0.091 0.000 0.887 41 D CB -0.085 40.753 40.800 0.064 0.000 0.915 41 D HN 0.552 nan 8.370 nan 0.000 0.497 42 Q N -0.982 118.728 119.800 -0.149 0.000 2.444 42 Q HA 0.078 4.796 4.340 0.630 0.000 0.206 42 Q C -0.267 175.383 176.000 -0.584 0.000 0.948 42 Q CA 0.299 55.836 55.803 -0.443 0.000 0.946 42 Q CB 0.277 28.623 28.738 -0.654 0.000 1.027 42 Q HN 0.238 nan 8.270 nan 0.000 0.513 43 F N 0.194 120.145 119.950 0.001 0.000 2.532 43 F HA 0.306 5.211 4.527 0.630 0.000 0.321 43 F C 0.053 175.867 175.800 0.024 0.000 1.089 43 F CA -1.240 56.795 58.000 0.060 0.000 0.926 43 F CB 1.541 40.605 39.000 0.108 0.000 1.168 43 F HN -0.195 nan 8.300 nan 0.000 0.459 44 E N 3.282 123.597 120.200 0.191 0.000 2.174 44 E HA 0.243 4.971 4.350 0.630 0.000 0.282 44 E C -0.447 176.229 176.600 0.126 0.000 0.992 44 E CA -0.855 55.612 56.400 0.112 0.000 0.803 44 E CB 1.000 30.730 29.700 0.051 0.000 1.090 44 E HN 0.710 nan 8.360 nan 0.000 0.396 45 R N 5.797 126.356 120.500 0.098 0.000 2.347 45 R HA 0.173 4.891 4.340 0.630 0.000 0.304 45 R C 0.169 176.502 176.300 0.056 0.000 1.072 45 R CA -0.101 56.045 56.100 0.076 0.000 0.980 45 R CB 0.507 30.847 30.300 0.066 0.000 0.986 45 R HN 0.663 nan 8.270 nan 0.000 0.448 46 I N 2.121 122.716 120.570 0.042 0.000 3.393 46 I HA 0.219 4.767 4.170 0.630 0.000 0.250 46 I C 0.400 176.525 176.117 0.013 0.000 1.122 46 I CA -0.055 61.263 61.300 0.031 0.000 1.484 46 I CB 0.171 38.192 38.000 0.035 0.000 1.468 46 I HN 0.574 nan 8.210 nan 0.000 0.461 47 K N 0.532 120.925 120.400 -0.012 0.000 2.557 47 K HA 0.298 4.996 4.320 0.630 0.000 0.261 47 K C -1.173 175.412 176.600 -0.024 0.000 0.932 47 K CA -0.410 55.874 56.287 -0.004 0.000 0.829 47 K CB 2.242 34.740 32.500 -0.003 0.000 1.358 47 K HN -0.132 nan 8.250 nan 0.000 0.430 48 T N 4.240 118.803 114.554 0.014 0.000 2.834 48 T HA 0.198 4.926 4.350 0.630 0.000 0.298 48 T C 1.000 175.695 174.700 -0.008 0.000 0.966 48 T CA -0.021 62.070 62.100 -0.016 0.000 1.141 48 T CB 0.280 69.156 68.868 0.014 0.000 0.905 48 T HN 0.447 nan 8.240 nan 0.000 0.535 49 L N 2.423 123.569 121.223 -0.129 0.000 2.664 49 L HA 0.430 5.148 4.340 0.630 0.000 0.233 49 L C 1.204 177.944 176.870 -0.217 0.000 1.113 49 L CA -0.248 54.518 54.840 -0.124 0.000 0.896 49 L CB 0.304 42.153 42.059 -0.350 0.000 1.163 49 L HN 0.786 nan 8.230 nan 0.000 0.497 50 G N -0.547 107.902 108.800 -0.584 0.000 2.442 50 G HA2 0.446 4.784 3.960 0.630 0.000 0.296 50 G HA3 0.446 4.784 3.960 0.630 0.000 0.296 50 G C -1.014 173.536 174.900 -0.583 0.000 1.564 50 G CA 0.072 44.679 45.100 -0.821 0.000 0.828 50 G HN -0.107 nan 8.290 nan 0.000 0.571 51 T N -2.156 112.114 114.554 -0.473 0.000 2.742 51 T HA 1.016 5.744 4.350 0.630 0.000 0.282 51 T C 0.288 174.958 174.700 -0.049 0.000 1.025 51 T CA -0.112 61.879 62.100 -0.182 0.000 1.020 51 T CB 1.892 70.708 68.868 -0.086 0.000 1.317 51 T HN 2.519 nan 8.240 nan 0.000 0.538 52 G N -0.540 108.261 108.800 0.002 0.000 2.328 52 G HA2 0.393 4.731 3.960 0.630 0.000 0.299 52 G HA3 0.393 4.731 3.960 0.630 0.000 0.299 52 G C 0.334 175.250 174.900 0.027 0.000 1.435 52 G CA 0.045 45.179 45.100 0.057 0.000 0.865 52 G HN 0.715 nan 8.290 nan 0.000 0.601 53 S N -0.627 115.078 115.700 0.009 0.000 2.383 53 S HA -0.071 4.777 4.470 0.630 0.000 0.229 53 S C 1.746 176.233 174.600 -0.189 0.000 1.030 53 S CA 1.763 59.890 58.200 -0.122 0.000 1.002 53 S CB -0.307 62.763 63.200 -0.217 0.000 0.829 53 S HN 0.427 nan 8.310 nan 0.000 0.467 54 F N 1.607 121.551 119.950 -0.010 0.000 2.816 54 F HA 0.320 5.228 4.527 0.635 0.000 0.302 54 F C 1.572 177.332 175.800 -0.067 0.000 1.178 54 F CA 0.461 58.442 58.000 -0.033 0.000 1.421 54 F CB -0.342 38.633 39.000 -0.043 0.000 1.114 54 F HN 0.334 nan 8.300 nan 0.000 0.573 55 G N 0.443 109.272 108.800 0.048 0.000 2.293 55 G HA2 0.188 4.526 3.960 0.630 0.000 0.282 55 G HA3 0.188 4.526 3.960 0.630 0.000 0.282 55 G C -1.298 173.577 174.900 -0.042 0.000 1.299 55 G CA -0.872 44.213 45.100 -0.025 0.000 1.018 55 G HN 0.315 nan 8.290 nan 0.000 0.478 56 R N -1.907 118.550 120.500 -0.073 0.000 2.764 56 R HA 0.815 5.533 4.340 0.630 0.000 0.270 56 R C -1.648 174.599 176.300 -0.088 0.000 1.014 56 R CA -1.015 55.029 56.100 -0.093 0.000 0.904 56 R CB 1.986 32.231 30.300 -0.092 0.000 1.236 56 R HN 0.840 nan 8.270 nan 0.000 0.466 57 V N 2.244 122.095 119.914 -0.104 0.000 2.588 57 V HA 0.497 4.995 4.120 0.630 0.000 0.304 57 V C -0.343 175.698 176.094 -0.088 0.000 1.042 57 V CA -0.730 61.526 62.300 -0.074 0.000 0.877 57 V CB 1.841 33.640 31.823 -0.041 0.000 0.996 57 V HN 0.668 nan 8.190 nan 0.000 0.425 58 M N 4.613 124.177 119.600 -0.060 0.000 2.456 58 M HA 0.510 5.368 4.480 0.630 0.000 0.324 58 M C -0.721 175.532 176.300 -0.080 0.000 1.124 58 M CA -0.664 54.599 55.300 -0.062 0.000 0.959 58 M CB 2.370 34.956 32.600 -0.023 0.000 1.692 58 M HN 0.447 nan 8.290 nan 0.000 0.444 59 L N 4.553 125.690 121.223 -0.142 0.000 2.410 59 L HA 0.438 5.156 4.340 0.630 0.000 0.273 59 L C -0.705 176.131 176.870 -0.057 0.000 1.152 59 L CA -0.224 54.486 54.840 -0.216 0.000 0.855 59 L CB 0.558 42.404 42.059 -0.354 0.000 1.129 59 L HN 0.668 nan 8.230 nan 0.000 0.463 60 V N 2.298 122.226 119.914 0.023 0.000 3.040 60 V HA 0.581 5.079 4.120 0.630 0.000 0.312 60 V C -0.876 175.321 176.094 0.171 0.000 1.115 60 V CA -1.153 61.226 62.300 0.131 0.000 0.998 60 V CB 1.998 33.927 31.823 0.176 0.000 1.042 60 V HN 0.801 nan 8.190 nan 0.000 0.433 61 K N 1.698 122.182 120.400 0.141 0.000 2.307 61 K HA 0.408 5.106 4.320 0.630 0.000 0.263 61 K C -0.599 176.110 176.600 0.182 0.000 0.973 61 K CA -0.605 55.665 56.287 -0.028 0.000 0.846 61 K CB 0.954 33.326 32.500 -0.214 0.000 1.100 61 K HN 1.076 nan 8.250 nan 0.000 0.438 62 H N 5.515 124.660 119.070 0.126 0.000 2.800 62 H HA 0.039 4.975 4.556 0.632 0.000 0.291 62 H C 0.707 175.979 175.328 -0.093 0.000 1.076 62 H CA -0.195 55.876 56.048 0.039 0.000 1.452 62 H CB 0.958 30.924 29.762 0.341 0.000 1.461 62 H HN 0.712 nan 8.280 nan 0.000 0.488 63 M N 3.344 122.704 119.600 -0.401 0.000 2.117 63 M HA -0.156 4.702 4.480 0.630 0.000 0.262 63 M C 2.198 178.286 176.300 -0.353 0.000 1.065 63 M CA 1.566 56.675 55.300 -0.319 0.000 1.114 63 M CB -0.084 32.353 32.600 -0.272 0.000 1.361 63 M HN 0.681 nan 8.290 nan 0.000 0.408 64 E N -1.039 118.809 120.200 -0.586 0.000 2.274 64 E HA -0.136 4.592 4.350 0.630 0.000 0.194 64 E C 1.492 177.980 176.600 -0.186 0.000 0.996 64 E CA 1.572 57.753 56.400 -0.366 0.000 0.840 64 E CB 0.196 29.675 29.700 -0.369 0.000 0.772 64 E HN 0.654 nan 8.360 nan 0.000 0.491 65 T N -5.053 109.418 114.554 -0.139 0.000 2.978 65 T HA 0.251 4.979 4.350 0.630 0.000 0.248 65 T C 1.493 176.199 174.700 0.011 0.000 1.018 65 T CA 0.555 62.681 62.100 0.045 0.000 1.026 65 T CB 0.815 69.835 68.868 0.254 0.000 1.032 65 T HN 0.167 nan 8.240 nan 0.000 0.485 66 G N 2.140 110.913 108.800 -0.044 0.000 2.162 66 G HA2 -0.251 4.087 3.960 0.630 0.000 0.260 66 G HA3 -0.251 4.087 3.960 0.630 0.000 0.260 66 G C -0.072 174.756 174.900 -0.119 0.000 0.976 66 G CA -0.034 45.018 45.100 -0.080 0.000 0.655 66 G HN 0.613 nan 8.290 nan 0.000 0.533 67 N N 0.499 119.167 118.700 -0.052 0.000 2.508 67 N HA 0.390 5.508 4.740 0.630 0.000 0.264 67 N C 0.012 175.280 175.510 -0.402 0.000 1.216 67 N CA 0.210 53.151 53.050 -0.182 0.000 0.943 67 N CB 0.352 38.710 38.487 -0.215 0.000 1.113 67 N HN 0.463 nan 8.380 nan 0.000 0.447 68 H N 0.618 119.509 119.070 -0.299 0.000 2.473 68 H HA 0.397 5.330 4.556 0.628 0.000 0.327 68 H C -0.678 174.425 175.328 -0.374 0.000 1.105 68 H CA -0.047 55.865 56.048 -0.227 0.000 1.280 68 H CB 0.621 30.325 29.762 -0.097 0.000 1.450 68 H HN 0.421 nan 8.280 nan 0.000 0.492 69 Y N -0.098 120.334 120.300 0.221 0.000 2.581 69 Y HA 0.545 5.469 4.550 0.623 0.000 0.345 69 Y C -0.400 175.549 175.900 0.081 0.000 1.036 69 Y CA -1.422 56.798 58.100 0.199 0.000 1.042 69 Y CB 1.595 40.180 38.460 0.208 0.000 1.289 69 Y HN 0.701 nan 8.280 nan 0.000 0.471 70 A N 2.937 125.952 122.820 0.326 0.000 2.279 70 A HA 0.568 5.266 4.320 0.630 0.000 0.306 70 A C -0.556 177.091 177.584 0.105 0.000 1.300 70 A CA -0.510 51.633 52.037 0.176 0.000 0.925 70 A CB -0.140 19.007 19.000 0.244 0.000 1.152 70 A HN 0.796 nan 8.150 nan 0.000 0.544 71 M N 3.777 123.392 119.600 0.025 0.000 2.061 71 M HA 0.299 5.157 4.480 0.630 0.000 0.346 71 M C -0.093 176.190 176.300 -0.029 0.000 1.112 71 M CA -0.341 54.937 55.300 -0.037 0.000 1.021 71 M CB 0.409 32.946 32.600 -0.105 0.000 1.530 71 M HN 0.648 nan 8.290 nan 0.000 0.437 72 K N 5.540 125.920 120.400 -0.033 0.000 2.339 72 K HA 0.413 5.111 4.320 0.630 0.000 0.286 72 K C -1.405 175.122 176.600 -0.123 0.000 1.050 72 K CA -0.091 56.163 56.287 -0.054 0.000 0.956 72 K CB 0.547 33.031 32.500 -0.028 0.000 0.990 72 K HN 0.732 nan 8.250 nan 0.000 0.475 73 I N 6.504 126.978 120.570 -0.159 0.000 2.382 73 I HA 0.253 4.801 4.170 0.630 0.000 0.286 73 I C -0.739 175.194 176.117 -0.307 0.000 1.002 73 I CA -0.698 60.418 61.300 -0.307 0.000 1.135 73 I CB 1.268 39.148 38.000 -0.200 0.000 1.288 73 I HN 0.395 nan 8.210 nan 0.000 0.448 74 L N 5.093 126.059 121.223 -0.429 0.000 2.322 74 L HA 0.435 5.153 4.340 0.630 0.000 0.281 74 L C -0.169 176.454 176.870 -0.412 0.000 1.014 74 L CA -0.710 53.919 54.840 -0.352 0.000 0.815 74 L CB 1.650 43.505 42.059 -0.340 0.000 1.247 74 L HN 0.528 nan 8.230 nan 0.000 0.421 75 D N 3.159 123.388 120.400 -0.284 0.000 2.336 75 D HA 0.047 5.065 4.640 0.630 0.000 0.249 75 D C 0.854 177.000 176.300 -0.258 0.000 1.213 75 D CA 0.044 53.896 54.000 -0.247 0.000 0.870 75 D CB 1.219 41.927 40.800 -0.154 0.000 1.076 75 D HN 0.465 nan 8.370 nan 0.000 0.483 76 K N 2.466 122.667 120.400 -0.331 0.000 2.074 76 K HA -0.220 4.479 4.320 0.630 0.000 0.209 76 K C 1.846 178.422 176.600 -0.041 0.000 1.048 76 K CA 1.402 57.483 56.287 -0.343 0.000 0.926 76 K CB 0.179 32.484 32.500 -0.326 0.000 0.713 76 K HN 0.570 nan 8.250 nan 0.000 0.444 77 Q N 0.430 120.208 119.800 -0.038 0.000 2.119 77 Q HA -0.123 4.595 4.340 0.630 0.000 0.201 77 Q C 1.914 177.910 176.000 -0.006 0.000 0.972 77 Q CA 1.217 57.023 55.803 0.006 0.000 0.847 77 Q CB 0.048 28.780 28.738 -0.011 0.000 0.903 77 Q HN 0.270 nan 8.270 nan 0.000 0.433 78 K N 0.098 120.471 120.400 -0.045 0.000 2.097 78 K HA -0.082 4.616 4.320 0.630 0.000 0.205 78 K C 2.128 178.704 176.600 -0.039 0.000 1.050 78 K CA 1.087 57.340 56.287 -0.057 0.000 0.938 78 K CB -0.072 32.376 32.500 -0.087 0.000 0.718 78 K HN 0.015 nan 8.250 nan 0.000 0.442 79 V N 1.378 121.282 119.914 -0.017 0.000 2.287 79 V HA -0.247 4.251 4.120 0.630 0.000 0.248 79 V C 2.340 178.507 176.094 0.122 0.000 1.053 79 V CA 1.609 63.948 62.300 0.066 0.000 1.027 79 V CB -0.408 31.477 31.823 0.102 0.000 0.646 79 V HN 0.080 nan 8.190 nan 0.000 0.447 80 V N -0.471 119.531 119.914 0.146 0.000 2.295 80 V HA -0.281 4.217 4.120 0.630 0.000 0.246 80 V C 2.444 178.561 176.094 0.038 0.000 1.049 80 V CA 2.073 64.430 62.300 0.096 0.000 1.024 80 V CB -0.679 31.197 31.823 0.088 0.000 0.648 80 V HN 0.524 nan 8.190 nan 0.000 0.447 81 K N -0.379 120.031 120.400 0.018 0.000 2.147 81 K HA -0.061 4.637 4.320 0.630 0.000 0.205 81 K C 1.796 178.388 176.600 -0.013 0.000 1.049 81 K CA 1.150 57.434 56.287 -0.005 0.000 0.936 81 K CB -0.182 32.305 32.500 -0.020 0.000 0.722 81 K HN 0.383 nan 8.250 nan 0.000 0.446 82 L N 0.637 121.848 121.223 -0.020 0.000 2.591 82 L HA 0.034 4.752 4.340 0.630 0.000 0.228 82 L C -0.079 176.821 176.870 0.050 0.000 1.133 82 L CA 0.212 55.036 54.840 -0.027 0.000 0.880 82 L CB -0.142 41.835 42.059 -0.136 0.000 1.033 82 L HN 0.123 nan 8.230 nan 0.000 0.450 83 K N 0.116 120.543 120.400 0.046 0.000 3.071 83 K HA -0.206 4.492 4.320 0.630 0.000 0.265 83 K C 0.268 176.904 176.600 0.061 0.000 1.060 83 K CA 0.214 56.524 56.287 0.039 0.000 0.767 83 K CB -1.014 31.501 32.500 0.026 0.000 1.241 83 K HN 0.264 nan 8.250 nan 0.000 0.486 84 Q N -0.555 119.320 119.800 0.125 0.000 2.175 84 Q HA 0.247 4.965 4.340 0.630 0.000 0.225 84 Q C 1.369 177.494 176.000 0.208 0.000 0.837 84 Q CA 0.027 55.955 55.803 0.209 0.000 1.032 84 Q CB 0.318 29.257 28.738 0.334 0.000 1.137 84 Q HN 0.479 nan 8.270 nan 0.000 0.483 85 I N 0.323 120.968 120.570 0.125 0.000 2.113 85 I HA -0.293 4.255 4.170 0.630 0.000 0.238 85 I C 2.304 178.496 176.117 0.125 0.000 1.070 85 I CA 1.385 62.749 61.300 0.107 0.000 1.332 85 I CB -0.001 37.901 38.000 -0.163 0.000 1.044 85 I HN 0.159 nan 8.210 nan 0.000 0.402 86 E N 0.559 120.785 120.200 0.043 0.000 2.077 86 E HA -0.242 4.486 4.350 0.630 0.000 0.193 86 E C 2.077 178.812 176.600 0.225 0.000 0.989 86 E CA 1.693 58.144 56.400 0.085 0.000 0.800 86 E CB -0.223 29.491 29.700 0.023 0.000 0.746 86 E HN 0.535 nan 8.360 nan 0.000 0.452 87 H N -1.556 117.628 119.070 0.190 0.000 2.387 87 H HA -0.067 4.868 4.556 0.633 0.000 0.299 87 H C 1.801 177.247 175.328 0.196 0.000 1.090 87 H CA 1.357 57.529 56.048 0.208 0.000 1.332 87 H CB 0.202 30.113 29.762 0.248 0.000 1.386 87 H HN 0.158 nan 8.280 nan 0.000 0.516 88 T N 0.797 115.558 114.554 0.345 0.000 2.812 88 T HA -0.068 4.660 4.350 0.630 0.000 0.264 88 T C 2.157 177.072 174.700 0.358 0.000 1.042 88 T CA 0.626 62.915 62.100 0.315 0.000 1.140 88 T CB -0.118 68.938 68.868 0.314 0.000 0.870 88 T HN 0.207 nan 8.240 nan 0.000 0.445 89 L N 1.225 122.658 121.223 0.349 0.000 2.046 89 L HA -0.126 4.592 4.340 0.630 0.000 0.208 89 L C 2.566 179.561 176.870 0.209 0.000 1.077 89 L CA 0.937 55.946 54.840 0.281 0.000 0.747 89 L CB -0.704 41.478 42.059 0.205 0.000 0.896 89 L HN 0.209 nan 8.230 nan 0.000 0.432 90 N N 0.174 119.025 118.700 0.252 0.000 2.043 90 N HA -0.247 4.871 4.740 0.630 0.000 0.193 90 N C 1.745 177.428 175.510 0.288 0.000 1.037 90 N CA 1.483 54.707 53.050 0.291 0.000 0.851 90 N CB -0.285 38.394 38.487 0.320 0.000 1.027 90 N HN 0.401 nan 8.380 nan 0.000 0.422 91 E N 0.904 121.261 120.200 0.263 0.000 2.049 91 E HA -0.219 4.509 4.350 0.630 0.000 0.198 91 E C 1.891 178.597 176.600 0.177 0.000 1.007 91 E CA 1.226 57.779 56.400 0.254 0.000 0.809 91 E CB 0.054 29.881 29.700 0.212 0.000 0.749 91 E HN 0.134 nan 8.360 nan 0.000 0.450 92 K N 0.934 121.402 120.400 0.115 0.000 2.057 92 K HA -0.168 4.530 4.320 0.630 0.000 0.206 92 K C 2.279 178.840 176.600 -0.065 0.000 1.050 92 K CA 1.139 57.389 56.287 -0.061 0.000 0.935 92 K CB -0.231 32.049 32.500 -0.366 0.000 0.715 92 K HN 0.053 nan 8.250 nan 0.000 0.439 93 R N 0.480 120.979 120.500 -0.003 0.000 2.092 93 R HA -0.019 4.699 4.340 0.630 0.000 0.231 93 R C 2.419 178.835 176.300 0.192 0.000 1.119 93 R CA 1.104 57.198 56.100 -0.010 0.000 0.970 93 R CB -0.148 30.084 30.300 -0.114 0.000 0.864 93 R HN 0.194 nan 8.270 nan 0.000 0.440 94 I N 0.609 121.387 120.570 0.347 0.000 2.202 94 I HA -0.285 4.263 4.170 0.630 0.000 0.242 94 I C 2.230 178.492 176.117 0.243 0.000 1.091 94 I CA 1.075 62.653 61.300 0.463 0.000 1.368 94 I CB -0.177 38.121 38.000 0.497 0.000 1.058 94 I HN 0.216 nan 8.210 nan 0.000 0.410 95 L N 0.563 121.816 121.223 0.051 0.000 2.083 95 L HA -0.238 4.480 4.340 0.630 0.000 0.209 95 L C 2.657 179.502 176.870 -0.042 0.000 1.083 95 L CA 1.367 56.133 54.840 -0.124 0.000 0.752 95 L CB -0.463 41.488 42.059 -0.181 0.000 0.899 95 L HN 0.405 nan 8.230 nan 0.000 0.433 96 Q N -0.459 119.330 119.800 -0.018 0.000 2.369 96 Q HA -0.070 4.648 4.340 0.630 0.000 0.206 96 Q C 1.696 177.709 176.000 0.022 0.000 0.963 96 Q CA 1.480 57.267 55.803 -0.027 0.000 0.894 96 Q CB -0.268 28.429 28.738 -0.068 0.000 0.965 96 Q HN 0.331 nan 8.270 nan 0.000 0.475 97 A N 0.599 123.476 122.820 0.095 0.000 2.197 97 A HA 0.358 5.056 4.320 0.630 0.000 0.210 97 A C 0.844 178.631 177.584 0.338 0.000 1.180 97 A CA 0.249 52.360 52.037 0.122 0.000 0.846 97 A CB 0.116 19.086 19.000 -0.050 0.000 0.884 97 A HN 0.314 nan 8.150 nan 0.000 0.487 98 V N -1.421 118.705 119.914 0.353 0.000 2.997 98 V HA 0.531 5.029 4.120 0.630 0.000 0.311 98 V C -0.324 175.940 176.094 0.284 0.000 1.066 98 V CA -0.817 61.741 62.300 0.429 0.000 1.039 98 V CB 1.363 33.416 31.823 0.383 0.000 1.081 98 V HN 0.419 nan 8.190 nan 0.000 0.467 99 N N 1.048 119.940 118.700 0.321 0.000 2.752 99 N HA 0.474 5.592 4.740 0.630 0.000 0.268 99 N C -2.271 173.247 175.510 0.013 0.000 1.190 99 N CA -0.369 52.765 53.050 0.141 0.000 0.897 99 N CB 1.579 40.152 38.487 0.142 0.000 1.515 99 N HN 0.754 nan 8.380 nan 0.000 0.567 100 F N 4.216 124.000 119.950 -0.277 0.000 2.688 100 F HA 0.460 5.348 4.527 0.601 0.000 0.308 100 F C -2.151 173.445 175.800 -0.340 0.000 1.117 100 F CA -1.472 56.275 58.000 -0.421 0.000 0.976 100 F CB 1.891 40.445 39.000 -0.743 0.000 1.291 100 F HN 0.261 nan 8.300 nan 0.000 0.439 101 P HA -0.088 nan 4.420 nan 0.000 0.219 101 P C 0.550 177.458 177.300 -0.654 0.000 1.146 101 P CA 1.522 64.018 63.100 -1.008 0.000 0.808 101 P CB 0.008 30.737 31.700 -1.619 0.000 0.779 102 F N -1.731 118.170 119.950 -0.081 0.000 2.639 102 F HA 0.272 4.857 4.527 0.096 0.000 0.300 102 F C 0.771 176.670 175.800 0.164 0.000 1.109 102 F CA -0.688 57.364 58.000 0.087 0.000 1.335 102 F CB -0.687 38.400 39.000 0.144 0.000 1.014 102 F HN -0.208 nan 8.300 nan 0.000 0.537 103 L N 0.460 121.836 121.223 0.255 0.000 2.307 103 L HA 0.386 5.104 4.340 0.630 0.000 0.284 103 L C 0.412 177.361 176.870 0.133 0.000 1.023 103 L CA -0.628 54.350 54.840 0.230 0.000 0.810 103 L CB 1.488 43.679 42.059 0.219 0.000 1.231 103 L HN -0.092 nan 8.230 nan 0.000 0.423 104 T N 2.825 117.465 114.554 0.143 0.000 2.867 104 T HA 0.041 4.769 4.350 0.630 0.000 0.297 104 T C 0.232 174.951 174.700 0.032 0.000 0.989 104 T CA 0.046 62.208 62.100 0.104 0.000 1.159 104 T CB 0.149 69.100 68.868 0.138 0.000 0.928 104 T HN 0.377 nan 8.240 nan 0.000 0.538 105 K N 2.201 122.619 120.400 0.029 0.000 2.276 105 K HA 0.284 4.982 4.320 0.630 0.000 0.283 105 K C -0.240 176.338 176.600 -0.037 0.000 1.044 105 K CA -0.741 55.538 56.287 -0.013 0.000 0.944 105 K CB 0.631 33.125 32.500 -0.011 0.000 1.012 105 K HN 0.320 nan 8.250 nan 0.000 0.472 106 L N 4.341 125.517 121.223 -0.078 0.000 2.283 106 L HA 0.077 4.795 4.340 0.630 0.000 0.287 106 L C 0.828 177.586 176.870 -0.187 0.000 1.073 106 L CA 0.567 55.343 54.840 -0.105 0.000 0.822 106 L CB 0.544 42.546 42.059 -0.095 0.000 1.186 106 L HN 0.641 nan 8.230 nan 0.000 0.436 107 E N 4.399 124.411 120.200 -0.313 0.000 2.102 107 E HA 0.113 4.841 4.350 0.630 0.000 0.190 107 E C -0.493 175.574 176.600 -0.888 0.000 0.971 107 E CA 0.977 56.973 56.400 -0.674 0.000 0.821 107 E CB 0.189 29.302 29.700 -0.980 0.000 0.777 107 E HN 0.481 nan 8.360 nan 0.000 0.460 108 F N -0.469 119.416 119.950 -0.109 0.000 2.613 108 F HA 0.342 5.250 4.527 0.636 0.000 0.310 108 F C -0.164 175.657 175.800 0.036 0.000 1.085 108 F CA -1.143 56.869 58.000 0.021 0.000 0.945 108 F CB 1.896 40.986 39.000 0.150 0.000 1.298 108 F HN -0.291 nan 8.300 nan 0.000 0.455 109 S N 1.535 117.428 115.700 0.322 0.000 2.546 109 S HA 0.943 5.791 4.470 0.630 0.000 0.274 109 S C -1.343 173.494 174.600 0.394 0.000 1.121 109 S CA -0.633 57.678 58.200 0.185 0.000 0.887 109 S CB 2.194 65.369 63.200 -0.041 0.000 1.094 109 S HN 0.871 nan 8.310 nan 0.000 0.474 110 F N -1.012 119.148 119.950 0.349 0.000 2.877 110 F HA 0.842 5.747 4.527 0.630 0.000 0.319 110 F C -1.410 174.636 175.800 0.411 0.000 1.174 110 F CA -1.115 57.075 58.000 0.315 0.000 0.903 110 F CB 0.989 40.078 39.000 0.148 0.000 1.357 110 F HN 0.891 nan 8.300 nan 0.000 0.472 111 K N -0.182 120.506 120.400 0.479 0.000 2.512 111 K HA 0.747 5.445 4.320 0.630 0.000 0.263 111 K C -2.188 174.585 176.600 0.290 0.000 0.966 111 K CA -0.720 55.726 56.287 0.266 0.000 0.851 111 K CB 2.959 35.487 32.500 0.047 0.000 1.395 111 K HN 0.796 nan 8.250 nan 0.000 0.440 112 D N -0.534 119.998 120.400 0.220 0.000 2.801 112 D HA 0.162 5.180 4.640 0.630 0.000 0.277 112 D C 0.248 176.593 176.300 0.076 0.000 1.125 112 D CA -0.692 53.400 54.000 0.154 0.000 1.102 112 D CB 0.123 41.022 40.800 0.166 0.000 1.400 112 D HN 0.655 nan 8.370 nan 0.000 0.601 113 N N -0.999 117.741 118.700 0.066 0.000 2.137 113 N HA -0.135 4.983 4.740 0.630 0.000 0.190 113 N C 1.091 176.602 175.510 0.003 0.000 1.017 113 N CA 1.490 54.563 53.050 0.039 0.000 0.859 113 N CB -0.001 38.511 38.487 0.041 0.000 1.002 113 N HN 0.216 nan 8.380 nan 0.000 0.428 114 S N -0.777 114.915 115.700 -0.013 0.000 2.527 114 S HA 0.183 5.031 4.470 0.630 0.000 0.227 114 S C 0.084 174.579 174.600 -0.175 0.000 1.059 114 S CA -0.175 57.986 58.200 -0.064 0.000 0.919 114 S CB 0.412 63.592 63.200 -0.034 0.000 0.805 114 S HN 0.249 nan 8.310 nan 0.000 0.500 115 N N 0.690 119.254 118.700 -0.227 0.000 2.380 115 N HA 0.539 5.657 4.740 0.630 0.000 0.290 115 N C -1.378 173.705 175.510 -0.711 0.000 1.236 115 N CA -0.448 52.291 53.050 -0.518 0.000 0.780 115 N CB 1.427 39.502 38.487 -0.685 0.000 1.438 115 N HN 0.066 nan 8.380 nan 0.000 0.491 116 L N 1.065 121.714 121.223 -0.956 0.000 2.325 116 L HA 0.526 5.244 4.340 0.630 0.000 0.278 116 L C -1.101 175.142 176.870 -1.045 0.000 1.023 116 L CA -0.784 53.430 54.840 -1.043 0.000 0.811 116 L CB 0.798 42.054 42.059 -1.337 0.000 1.249 116 L HN 0.417 nan 8.230 nan 0.000 0.431 117 Y N 2.337 122.336 120.300 -0.502 0.000 2.391 117 Y HA 0.596 5.522 4.550 0.628 0.000 0.341 117 Y C -0.214 175.483 175.900 -0.339 0.000 0.965 117 Y CA -0.647 57.104 58.100 -0.581 0.000 1.067 117 Y CB 2.109 39.776 38.460 -1.321 0.000 1.199 117 Y HN 0.405 nan 8.280 nan 0.000 0.450 118 M N 4.172 123.722 119.600 -0.084 0.000 2.093 118 M HA 0.436 5.294 4.480 0.630 0.000 0.297 118 M C -1.433 174.833 176.300 -0.057 0.000 0.938 118 M CA -0.781 54.505 55.300 -0.023 0.000 0.920 118 M CB 1.714 34.340 32.600 0.043 0.000 1.517 118 M HN 0.307 nan 8.290 nan 0.000 0.427 119 V N 5.226 125.104 119.914 -0.059 0.000 2.334 119 V HA 0.410 4.908 4.120 0.630 0.000 0.267 119 V C 0.153 176.202 176.094 -0.075 0.000 1.040 119 V CA -0.404 61.849 62.300 -0.079 0.000 0.866 119 V CB 0.737 32.509 31.823 -0.085 0.000 1.019 119 V HN 0.787 nan 8.190 nan 0.000 0.468 120 M N 3.164 122.780 119.600 0.026 0.000 2.573 120 M HA 0.486 5.344 4.480 0.630 0.000 0.309 120 M C 0.324 176.769 176.300 0.242 0.000 1.202 120 M CA -0.847 54.500 55.300 0.079 0.000 0.975 120 M CB 1.296 33.962 32.600 0.110 0.000 1.600 120 M HN 0.767 nan 8.290 nan 0.000 0.479 121 E N 0.595 120.946 120.200 0.252 0.000 2.415 121 E HA 0.046 4.774 4.350 0.630 0.000 0.262 121 E C -1.358 175.461 176.600 0.365 0.000 1.038 121 E CA -0.101 56.521 56.400 0.371 0.000 0.921 121 E CB 0.225 30.072 29.700 0.244 0.000 0.950 121 E HN 0.476 nan 8.360 nan 0.000 0.438 122 Y N 1.504 121.943 120.300 0.232 0.000 2.313 122 Y HA 0.414 5.350 4.550 0.643 0.000 0.332 122 Y C -0.725 175.297 175.900 0.203 0.000 1.071 122 Y CA -1.277 56.938 58.100 0.192 0.000 1.169 122 Y CB 1.179 39.732 38.460 0.156 0.000 1.192 122 Y HN 0.622 nan 8.280 nan 0.000 0.487 123 A N 9.383 132.041 122.820 -0.270 0.000 2.394 123 A HA 0.425 5.123 4.320 0.630 0.000 0.333 123 A C -2.115 175.207 177.584 -0.437 0.000 1.397 123 A CA -1.587 50.320 52.037 -0.216 0.000 0.884 123 A CB 0.226 19.245 19.000 0.033 0.000 1.147 123 A HN 0.681 nan 8.150 nan 0.000 0.505 124 P HA -0.090 nan 4.420 nan 0.000 0.226 124 P C 1.507 178.865 177.300 0.096 0.000 1.153 124 P CA 1.474 64.448 63.100 -0.210 0.000 0.777 124 P CB 0.122 31.846 31.700 0.039 0.000 0.794 125 G N -0.205 108.628 108.800 0.055 0.000 2.470 125 G HA2 0.139 4.477 3.960 0.630 0.000 0.220 125 G HA3 0.139 4.477 3.960 0.630 0.000 0.220 125 G C 0.908 175.871 174.900 0.106 0.000 1.121 125 G CA 0.649 45.808 45.100 0.099 0.000 0.766 125 G HN 0.652 nan 8.290 nan 0.000 0.553 126 G N -0.588 108.119 108.800 -0.155 0.000 2.698 126 G HA2 -0.146 4.192 3.960 0.630 0.000 0.225 126 G HA3 -0.146 4.192 3.960 0.630 0.000 0.225 126 G C -0.472 174.353 174.900 -0.124 0.000 1.345 126 G CA -0.284 44.417 45.100 -0.665 0.000 0.871 126 G HN 0.498 nan 8.290 nan 0.000 0.540 127 E N -0.172 119.962 120.200 -0.111 0.000 2.331 127 E HA 0.388 5.116 4.350 0.630 0.000 0.272 127 E C 1.661 178.401 176.600 0.233 0.000 1.036 127 E CA -0.266 56.202 56.400 0.114 0.000 0.864 127 E CB 1.305 31.101 29.700 0.161 0.000 1.035 127 E HN 0.562 nan 8.360 nan 0.000 0.408 128 M N 3.036 122.763 119.600 0.212 0.000 2.108 128 M HA -0.235 4.623 4.480 0.630 0.000 0.257 128 M C 1.793 178.241 176.300 0.248 0.000 1.071 128 M CA 1.733 57.170 55.300 0.228 0.000 1.093 128 M CB -0.158 32.496 32.600 0.090 0.000 1.345 128 M HN 0.732 nan 8.290 nan 0.000 0.403 129 F N 0.705 120.701 119.950 0.077 0.000 2.063 129 F HA -0.321 4.580 4.527 0.623 0.000 0.298 129 F C 2.235 178.034 175.800 -0.002 0.000 1.109 129 F CA 2.443 60.464 58.000 0.035 0.000 1.212 129 F CB -0.665 38.359 39.000 0.040 0.000 0.973 129 F HN 0.185 nan 8.300 nan 0.000 0.480 130 S N -0.459 115.288 115.700 0.078 0.000 2.359 130 S HA -0.238 4.610 4.470 0.630 0.000 0.224 130 S C 1.867 176.314 174.600 -0.256 0.000 1.035 130 S CA 1.459 59.580 58.200 -0.133 0.000 1.018 130 S CB -0.734 62.339 63.200 -0.211 0.000 0.876 130 S HN 0.559 nan 8.310 nan 0.000 0.448 131 H N 0.248 119.302 119.070 -0.027 0.000 2.389 131 H HA 0.044 4.979 4.556 0.632 0.000 0.299 131 H C 2.252 177.538 175.328 -0.070 0.000 1.081 131 H CA 1.172 57.204 56.048 -0.026 0.000 1.345 131 H CB -0.567 29.207 29.762 0.019 0.000 1.393 131 H HN 0.226 nan 8.280 nan 0.000 0.520 132 L N 1.351 122.549 121.223 -0.042 0.000 2.017 132 L HA -0.124 4.594 4.340 0.630 0.000 0.208 132 L C 2.439 179.064 176.870 -0.407 0.000 1.073 132 L CA 1.427 55.991 54.840 -0.460 0.000 0.745 132 L CB -0.304 41.402 42.059 -0.589 0.000 0.894 132 L HN -0.037 nan 8.230 nan 0.000 0.432 133 R N -0.377 119.859 120.500 -0.439 0.000 2.081 133 R HA -0.141 4.578 4.340 0.630 0.000 0.235 133 R C 2.379 178.535 176.300 -0.240 0.000 1.131 133 R CA 1.564 57.425 56.100 -0.398 0.000 0.960 133 R CB -0.778 29.183 30.300 -0.566 0.000 0.856 133 R HN 0.454 nan 8.270 nan 0.000 0.436 134 R N 0.740 121.124 120.500 -0.195 0.000 2.070 134 R HA -0.038 4.680 4.340 0.630 0.000 0.232 134 R C 2.365 178.613 176.300 -0.086 0.000 1.138 134 R CA 1.448 57.479 56.100 -0.114 0.000 0.936 134 R CB -0.309 29.939 30.300 -0.086 0.000 0.839 134 R HN 0.118 nan 8.270 nan 0.000 0.429 135 I N -0.498 120.027 120.570 -0.075 0.000 2.361 135 I HA -0.125 4.423 4.170 0.630 0.000 0.251 135 I C 1.827 177.896 176.117 -0.079 0.000 1.133 135 I CA 1.395 62.669 61.300 -0.045 0.000 1.413 135 I CB -0.115 37.898 38.000 0.021 0.000 1.073 135 I HN 0.738 nan 8.210 nan 0.000 0.424 136 G N 1.164 109.875 108.800 -0.148 0.000 3.047 136 G HA2 -0.217 4.121 3.960 0.630 0.000 0.203 136 G HA3 -0.217 4.121 3.960 0.630 0.000 0.203 136 G C 0.445 175.214 174.900 -0.218 0.000 1.444 136 G CA 0.040 45.051 45.100 -0.149 0.000 1.020 136 G HN 0.477 nan 8.290 nan 0.000 0.563 137 R N -0.912 119.460 120.500 -0.214 0.000 2.752 137 R HA 0.761 5.479 4.340 0.630 0.000 0.271 137 R C -1.073 175.137 176.300 -0.149 0.000 1.026 137 R CA -1.007 54.922 56.100 -0.285 0.000 0.901 137 R CB 0.601 30.811 30.300 -0.151 0.000 1.243 137 R HN 0.246 nan 8.270 nan 0.000 0.463 141 P HA -0.166 nan 4.420 nan 0.000 0.217 141 P C 1.145 178.360 177.300 -0.141 0.000 1.150 141 P CA 1.371 64.349 63.100 -0.205 0.000 0.832 141 P CB -0.065 31.524 31.700 -0.185 0.000 0.787 142 H N -0.505 118.439 119.070 -0.210 0.000 2.326 142 H HA -0.063 4.866 4.556 0.622 0.000 0.301 142 H C 1.902 177.076 175.328 -0.257 0.000 1.081 142 H CA 1.172 57.025 56.048 -0.326 0.000 1.334 142 H CB -0.149 29.434 29.762 -0.298 0.000 1.385 142 H HN -0.014 nan 8.280 nan 0.000 0.504 143 A N 1.266 124.165 122.820 0.133 0.000 1.902 143 A HA -0.211 4.487 4.320 0.630 0.000 0.217 143 A C 2.386 180.133 177.584 0.272 0.000 1.181 143 A CA 1.614 53.817 52.037 0.277 0.000 0.623 143 A CB -0.718 18.477 19.000 0.327 0.000 0.818 143 A HN 0.504 nan 8.150 nan 0.000 0.443 144 R N -1.564 118.985 120.500 0.082 0.000 2.105 144 R HA -0.187 4.531 4.340 0.630 0.000 0.239 144 R C 1.970 178.266 176.300 -0.006 0.000 1.135 144 R CA 1.935 57.930 56.100 -0.174 0.000 0.967 144 R CB -0.482 29.316 30.300 -0.837 0.000 0.861 144 R HN 0.524 nan 8.270 nan 0.000 0.442 145 F N 0.478 120.279 119.950 -0.248 0.000 2.102 145 F HA -0.241 4.686 4.527 0.667 0.000 0.298 145 F C 1.422 177.095 175.800 -0.212 0.000 1.105 145 F CA 1.472 59.275 58.000 -0.329 0.000 1.239 145 F CB -0.371 38.315 39.000 -0.523 0.000 0.991 145 F HN 0.003 nan 8.300 nan 0.000 0.474 146 Y N 0.480 120.739 120.300 -0.068 0.000 2.200 146 Y HA 0.010 4.929 4.550 0.615 0.000 0.290 146 Y C 2.675 178.528 175.900 -0.078 0.000 1.137 146 Y CA 0.640 58.648 58.100 -0.153 0.000 1.163 146 Y CB -1.649 36.842 38.460 0.053 0.000 0.988 146 Y HN 0.161 nan 8.280 nan 0.000 0.518 147 A N 0.275 123.265 122.820 0.283 0.000 1.908 147 A HA -0.145 4.553 4.320 0.630 0.000 0.218 147 A C 2.519 180.294 177.584 0.318 0.000 1.181 147 A CA 1.988 54.246 52.037 0.368 0.000 0.627 147 A CB -1.234 18.138 19.000 0.621 0.000 0.818 147 A HN 0.391 nan 8.150 nan 0.000 0.445 148 A N -0.622 122.339 122.820 0.234 0.000 1.908 148 A HA -0.262 4.436 4.320 0.630 0.000 0.218 148 A C 2.107 179.754 177.584 0.106 0.000 1.181 148 A CA 1.816 53.901 52.037 0.079 0.000 0.627 148 A CB -0.604 18.185 19.000 -0.352 0.000 0.818 148 A HN 0.679 nan 8.150 nan 0.000 0.445 149 Q N -0.807 118.882 119.800 -0.185 0.000 2.167 149 Q HA -0.075 4.643 4.340 0.630 0.000 0.202 149 Q C 1.894 177.847 176.000 -0.079 0.000 0.970 149 Q CA 1.081 56.653 55.803 -0.385 0.000 0.855 149 Q CB -0.187 27.977 28.738 -0.957 0.000 0.911 149 Q HN 0.621 nan 8.270 nan 0.000 0.438 150 I N -0.070 120.445 120.570 -0.092 0.000 2.353 150 I HA -0.168 4.380 4.170 0.630 0.000 0.248 150 I C 2.240 178.216 176.117 -0.235 0.000 1.119 150 I CA 0.889 62.028 61.300 -0.268 0.000 1.417 150 I CB -0.979 36.831 38.000 -0.317 0.000 1.078 150 I HN 0.049 nan 8.210 nan 0.000 0.421 151 V N 1.267 121.243 119.914 0.103 0.000 2.287 151 V HA -0.262 4.236 4.120 0.630 0.000 0.248 151 V C 2.619 178.864 176.094 0.250 0.000 1.053 151 V CA 1.607 64.080 62.300 0.288 0.000 1.027 151 V CB -0.556 31.395 31.823 0.213 0.000 0.646 151 V HN 0.321 nan 8.190 nan 0.000 0.447 152 L N -0.499 120.900 121.223 0.292 0.000 2.093 152 L HA -0.144 4.574 4.340 0.630 0.000 0.208 152 L C 2.607 179.645 176.870 0.280 0.000 1.085 152 L CA 1.809 56.877 54.840 0.380 0.000 0.755 152 L CB -0.867 41.600 42.059 0.681 0.000 0.904 152 L HN 0.362 nan 8.230 nan 0.000 0.435 153 T N -0.454 114.266 114.554 0.277 0.000 2.777 153 T HA -0.112 4.616 4.350 0.630 0.000 0.266 153 T C 1.671 176.382 174.700 0.018 0.000 1.040 153 T CA 1.081 63.232 62.100 0.085 0.000 1.141 153 T CB -0.190 68.793 68.868 0.192 0.000 0.868 153 T HN 0.059 nan 8.240 nan 0.000 0.444 154 F N 1.604 121.425 119.950 -0.215 0.000 2.186 154 F HA 0.077 4.997 4.527 0.655 0.000 0.299 154 F C 2.449 177.951 175.800 -0.496 0.000 1.090 154 F CA 0.238 57.866 58.000 -0.620 0.000 1.307 154 F CB -1.009 37.370 39.000 -1.035 0.000 1.019 154 F HN 0.291 nan 8.300 nan 0.000 0.489 155 E N -0.481 119.787 120.200 0.113 0.000 2.058 155 E HA -0.316 4.412 4.350 0.630 0.000 0.194 155 E C 2.310 178.921 176.600 0.018 0.000 0.997 155 E CA 1.598 58.078 56.400 0.134 0.000 0.801 155 E CB -0.568 29.213 29.700 0.136 0.000 0.746 155 E HN 0.393 nan 8.360 nan 0.000 0.450 156 Y N 1.198 121.360 120.300 -0.229 0.000 2.049 156 Y HA -0.261 4.680 4.550 0.652 0.000 0.277 156 Y C 2.058 177.803 175.900 -0.258 0.000 1.143 156 Y CA 2.139 60.029 58.100 -0.350 0.000 1.115 156 Y CB -0.526 37.376 38.460 -0.930 0.000 0.975 156 Y HN 0.045 nan 8.280 nan 0.000 0.487 157 L N -0.780 120.294 121.223 -0.249 0.000 2.012 157 L HA -0.305 4.413 4.340 0.630 0.000 0.210 157 L C 2.553 179.308 176.870 -0.191 0.000 1.073 157 L CA 1.664 56.351 54.840 -0.255 0.000 0.748 157 L CB -0.897 41.151 42.059 -0.019 0.000 0.891 157 L HN 0.341 nan 8.230 nan 0.000 0.431 158 H N -0.470 118.479 119.070 -0.202 0.000 2.421 158 H HA -0.119 4.821 4.556 0.640 0.000 0.298 158 H C 2.607 177.819 175.328 -0.193 0.000 1.087 158 H CA 1.390 57.334 56.048 -0.174 0.000 1.330 158 H CB -0.556 29.170 29.762 -0.059 0.000 1.388 158 H HN 0.415 nan 8.280 nan 0.000 0.526 159 S N 0.339 115.982 115.700 -0.094 0.000 2.423 159 S HA -0.061 4.787 4.470 0.630 0.000 0.231 159 S C 1.763 176.192 174.600 -0.285 0.000 1.014 159 S CA 0.682 58.786 58.200 -0.160 0.000 0.965 159 S CB -0.501 62.603 63.200 -0.159 0.000 0.785 159 S HN 0.350 nan 8.310 nan 0.000 0.495 160 L N 1.403 122.350 121.223 -0.461 0.000 2.629 160 L HA 0.221 4.939 4.340 0.630 0.000 0.230 160 L C -0.135 176.430 176.870 -0.509 0.000 1.151 160 L CA 0.033 54.485 54.840 -0.647 0.000 0.924 160 L CB -0.645 40.687 42.059 -1.213 0.000 1.137 160 L HN 0.182 nan 8.230 nan 0.000 0.457 161 D N 0.234 120.444 120.400 -0.316 0.000 3.012 161 D HA -0.172 4.846 4.640 0.630 0.000 0.222 161 D C -0.036 176.125 176.300 -0.232 0.000 1.167 161 D CA 0.813 54.668 54.000 -0.241 0.000 0.854 161 D CB -1.292 39.379 40.800 -0.214 0.000 1.107 161 D HN 0.312 nan 8.370 nan 0.000 0.421 162 L N 0.896 121.983 121.223 -0.227 0.000 2.289 162 L HA 0.499 5.217 4.340 0.630 0.000 0.285 162 L C 0.874 177.710 176.870 -0.057 0.000 1.049 162 L CA -0.629 54.132 54.840 -0.130 0.000 0.804 162 L CB 1.423 43.415 42.059 -0.112 0.000 1.195 162 L HN -0.118 nan 8.230 nan 0.000 0.428 163 I N 1.926 122.452 120.570 -0.073 0.000 2.412 163 I HA 0.122 4.670 4.170 0.630 0.000 0.296 163 I C 0.121 176.215 176.117 -0.039 0.000 0.987 163 I CA -0.548 60.691 61.300 -0.101 0.000 1.180 163 I CB 1.733 39.651 38.000 -0.137 0.000 1.340 163 I HN 0.626 nan 8.210 nan 0.000 0.455 164 Y N 6.079 126.245 120.300 -0.223 0.000 2.230 164 Y HA 0.082 5.031 4.550 0.666 0.000 0.294 164 Y C 1.462 177.257 175.900 -0.174 0.000 1.120 164 Y CA 0.861 58.800 58.100 -0.268 0.000 1.129 164 Y CB 0.237 38.524 38.460 -0.289 0.000 1.040 164 Y HN 0.565 nan 8.280 nan 0.000 0.519 165 R N -0.072 120.230 120.500 -0.330 0.000 3.963 165 R HA -0.223 4.495 4.340 0.630 0.000 0.394 165 R C -0.761 175.340 176.300 -0.332 0.000 1.131 165 R CA 1.099 57.027 56.100 -0.287 0.000 1.059 165 R CB -2.133 28.047 30.300 -0.200 0.000 1.614 165 R HN 0.412 nan 8.270 nan 0.000 0.546 166 D N 0.222 120.258 120.400 -0.607 0.000 3.078 166 D HA 0.144 5.163 4.640 0.630 0.000 0.363 166 D C -1.035 175.216 176.300 -0.081 0.000 1.391 166 D CA -0.445 53.361 54.000 -0.324 0.000 0.754 166 D CB 0.379 41.015 40.800 -0.272 0.000 1.238 166 D HN 0.052 nan 8.370 nan 0.000 0.500 167 L N 2.265 123.597 121.223 0.181 0.000 2.410 167 L HA 0.369 5.087 4.340 0.630 0.000 0.273 167 L C -0.139 176.600 176.870 -0.217 0.000 1.144 167 L CA 0.815 55.831 54.840 0.292 0.000 0.863 167 L CB -0.104 42.234 42.059 0.466 0.000 1.140 167 L HN 0.254 nan 8.230 nan 0.000 0.463 168 K N 2.823 123.098 120.400 -0.208 0.000 2.660 168 K HA 0.389 5.087 4.320 0.630 0.000 0.285 168 K C -2.831 173.737 176.600 -0.053 0.000 0.997 168 K CA -1.393 54.627 56.287 -0.445 0.000 0.861 168 K CB 0.525 32.673 32.500 -0.585 0.000 1.469 168 K HN 0.035 nan 8.250 nan 0.000 0.395 169 P HA -0.191 nan 4.420 nan 0.000 0.216 169 P C 0.388 177.804 177.300 0.193 0.000 1.150 169 P CA 1.484 64.690 63.100 0.177 0.000 0.843 169 P CB 0.141 32.008 31.700 0.279 0.000 0.787 170 E N -1.030 119.251 120.200 0.135 0.000 2.204 170 E HA -0.129 4.599 4.350 0.630 0.000 0.195 170 E C 0.926 177.573 176.600 0.078 0.000 0.990 170 E CA 0.924 57.349 56.400 0.042 0.000 0.821 170 E CB -0.638 28.985 29.700 -0.128 0.000 0.750 170 E HN 0.260 nan 8.360 nan 0.000 0.477 171 N N -0.198 118.552 118.700 0.085 0.000 2.238 171 N HA 0.167 5.285 4.740 0.630 0.000 0.222 171 N C -0.921 174.675 175.510 0.144 0.000 1.133 171 N CA 0.118 53.246 53.050 0.130 0.000 0.854 171 N CB 0.603 39.186 38.487 0.160 0.000 1.041 171 N HN 0.061 nan 8.380 nan 0.000 0.510 172 L N 0.976 122.269 121.223 0.116 0.000 2.372 172 L HA 0.475 5.193 4.340 0.630 0.000 0.273 172 L C -0.428 176.497 176.870 0.091 0.000 0.989 172 L CA -0.486 54.404 54.840 0.084 0.000 0.841 172 L CB 1.403 43.475 42.059 0.022 0.000 1.225 172 L HN -0.177 nan 8.230 nan 0.000 0.414 173 M N 3.995 123.664 119.600 0.115 0.000 2.274 173 M HA 0.456 5.314 4.480 0.630 0.000 0.344 173 M C -0.211 176.143 176.300 0.091 0.000 1.161 173 M CA -0.526 54.849 55.300 0.126 0.000 1.126 173 M CB 1.908 34.607 32.600 0.165 0.000 1.522 173 M HN 0.305 nan 8.290 nan 0.000 0.461 174 I N 2.679 123.303 120.570 0.090 0.000 2.321 174 I HA 0.165 4.713 4.170 0.630 0.000 0.291 174 I C 0.166 176.338 176.117 0.091 0.000 0.998 174 I CA -0.683 60.668 61.300 0.085 0.000 1.227 174 I CB 0.852 38.893 38.000 0.068 0.000 1.368 174 I HN 0.621 nan 8.210 nan 0.000 0.466 175 D N 4.995 125.468 120.400 0.122 0.000 2.478 175 D HA 0.100 5.118 4.640 0.630 0.000 0.269 175 D C 0.603 176.946 176.300 0.071 0.000 1.232 175 D CA -0.328 53.733 54.000 0.101 0.000 1.059 175 D CB 0.655 41.531 40.800 0.127 0.000 1.104 175 D HN 0.451 nan 8.370 nan 0.000 0.566 176 Q N -1.311 118.519 119.800 0.050 0.000 2.364 176 Q HA -0.108 4.610 4.340 0.630 0.000 0.207 176 Q C 1.372 177.360 176.000 -0.020 0.000 0.970 176 Q CA 1.063 56.870 55.803 0.007 0.000 0.888 176 Q CB -0.085 28.633 28.738 -0.033 0.000 0.951 176 Q HN 0.529 nan 8.270 nan 0.000 0.469 177 Q N -1.012 118.818 119.800 0.049 0.000 2.280 177 Q HA 0.147 4.865 4.340 0.630 0.000 0.201 177 Q C 0.663 176.785 176.000 0.204 0.000 0.890 177 Q CA 0.350 56.216 55.803 0.106 0.000 0.947 177 Q CB 0.908 29.727 28.738 0.135 0.000 1.081 177 Q HN 0.470 nan 8.270 nan 0.000 0.502 178 G N 0.324 109.200 108.800 0.127 0.000 2.143 178 G HA2 -0.299 4.039 3.960 0.630 0.000 0.249 178 G HA3 -0.299 4.039 3.960 0.630 0.000 0.249 178 G C -0.322 174.747 174.900 0.281 0.000 0.981 178 G CA -0.071 45.083 45.100 0.090 0.000 0.665 178 G HN 0.288 nan 8.290 nan 0.000 0.528 179 Y N -0.381 120.058 120.300 0.233 0.000 2.392 179 Y HA 0.681 5.555 4.550 0.541 0.000 0.323 179 Y C 1.044 177.035 175.900 0.152 0.000 1.291 179 Y CA -1.255 56.985 58.100 0.233 0.000 1.345 179 Y CB 0.653 39.231 38.460 0.196 0.000 1.320 179 Y HN 0.022 nan 8.280 nan 0.000 0.518 180 I N 2.505 123.189 120.570 0.190 0.000 2.440 180 I HA 0.196 4.744 4.170 0.630 0.000 0.294 180 I C -0.394 175.848 176.117 0.209 0.000 0.995 180 I CA -1.081 60.275 61.300 0.093 0.000 1.306 180 I CB 0.961 38.927 38.000 -0.057 0.000 1.407 180 I HN 0.385 nan 8.210 nan 0.000 0.501 181 K N 5.502 126.004 120.400 0.170 0.000 2.450 181 K HA 0.415 5.113 4.320 0.630 0.000 0.257 181 K C -0.940 175.765 176.600 0.175 0.000 0.953 181 K CA -0.719 55.687 56.287 0.198 0.000 0.844 181 K CB 2.179 34.785 32.500 0.176 0.000 1.103 181 K HN 0.218 nan 8.250 nan 0.000 0.429 182 V N 2.585 122.615 119.914 0.193 0.000 2.508 182 V HA 0.182 4.680 4.120 0.630 0.000 0.281 182 V C 0.814 177.087 176.094 0.299 0.000 1.041 182 V CA 0.108 62.508 62.300 0.167 0.000 1.016 182 V CB 1.191 33.042 31.823 0.047 0.000 0.984 182 V HN 0.754 nan 8.190 nan 0.000 0.478 183 T N 2.588 117.324 114.554 0.304 0.000 2.888 183 T HA 0.431 5.159 4.350 0.630 0.000 0.288 183 T C -0.763 174.194 174.700 0.428 0.000 1.063 183 T CA -0.273 62.045 62.100 0.363 0.000 1.010 183 T CB 1.207 70.225 68.868 0.250 0.000 1.214 183 T HN 0.894 nan 8.240 nan 0.000 0.533 184 D N 0.715 121.347 120.400 0.386 0.000 4.353 184 D HA -0.146 4.872 4.640 0.630 0.000 0.242 184 D C -0.711 175.799 176.300 0.350 0.000 1.063 184 D CA 0.374 54.535 54.000 0.270 0.000 1.224 184 D CB -0.833 40.023 40.800 0.095 0.000 0.831 184 D HN 0.422 nan 8.370 nan 0.000 0.405 185 F N 0.781 120.798 119.950 0.110 0.000 2.668 185 F HA 0.320 5.208 4.527 0.601 0.000 0.297 185 F C 2.181 177.953 175.800 -0.046 0.000 1.124 185 F CA 0.253 58.325 58.000 0.121 0.000 1.353 185 F CB 0.526 39.644 39.000 0.197 0.000 0.992 185 F HN 0.378 nan 8.300 nan 0.000 0.524 186 G N -0.403 108.328 108.800 -0.116 0.000 2.462 186 G HA2 -0.260 4.078 3.960 0.630 0.000 0.220 186 G HA3 -0.260 4.078 3.960 0.630 0.000 0.220 186 G C 1.113 175.711 174.900 -0.504 0.000 1.121 186 G CA 0.830 45.725 45.100 -0.342 0.000 0.758 186 G HN 0.297 nan 8.290 nan 0.000 0.559 187 F N 0.812 120.603 119.950 -0.265 0.000 2.661 187 F HA 0.594 5.498 4.527 0.629 0.000 0.306 187 F C 1.347 176.967 175.800 -0.299 0.000 1.094 187 F CA -1.315 56.433 58.000 -0.420 0.000 1.254 187 F CB -0.069 38.664 39.000 -0.445 0.000 1.040 187 F HN 0.143 nan 8.300 nan 0.000 0.562 188 A N 1.411 124.214 122.820 -0.029 0.000 2.425 188 A HA 0.481 5.179 4.320 0.630 0.000 0.249 188 A C 0.256 177.923 177.584 0.138 0.000 1.084 188 A CA -0.040 52.025 52.037 0.046 0.000 0.781 188 A CB 0.343 19.454 19.000 0.185 0.000 1.019 188 A HN 0.283 nan 8.150 nan 0.000 0.490 189 K N 1.444 121.912 120.400 0.112 0.000 2.550 189 K HA 0.345 5.043 4.320 0.630 0.000 0.252 189 K C -0.929 175.712 176.600 0.069 0.000 0.943 189 K CA -0.585 55.782 56.287 0.134 0.000 0.806 189 K CB 1.522 34.084 32.500 0.103 0.000 1.289 189 K HN 0.770 nan 8.250 nan 0.000 0.435 190 R N 3.409 123.962 120.500 0.088 0.000 2.220 190 R HA 0.331 5.049 4.340 0.630 0.000 0.340 190 R C -1.442 174.845 176.300 -0.023 0.000 1.076 190 R CA -0.318 55.743 56.100 -0.065 0.000 0.920 190 R CB 0.948 31.061 30.300 -0.312 0.000 1.062 190 R HN 0.318 nan 8.270 nan 0.000 0.469 191 V N 5.370 125.238 119.914 -0.077 0.000 2.612 191 V HA 0.338 4.836 4.120 0.630 0.000 0.301 191 V C -1.182 174.845 176.094 -0.111 0.000 1.059 191 V CA -0.876 61.380 62.300 -0.074 0.000 0.886 191 V CB 1.940 33.704 31.823 -0.099 0.000 1.007 191 V HN 0.746 nan 8.190 nan 0.000 0.426 192 K N 5.217 125.568 120.400 -0.082 0.000 2.227 192 K HA 0.696 5.394 4.320 0.630 0.000 0.280 192 K C 0.613 177.157 176.600 -0.094 0.000 1.041 192 K CA 0.528 56.763 56.287 -0.086 0.000 0.905 192 K CB 1.417 33.884 32.500 -0.056 0.000 1.068 192 K HN 1.334 nan 8.250 nan 0.000 0.470 193 G N 2.505 111.234 108.800 -0.118 0.000 2.499 193 G HA2 -0.291 4.048 3.960 0.630 0.000 0.232 193 G HA3 -0.291 4.048 3.960 0.630 0.000 0.232 193 G C -0.716 174.037 174.900 -0.244 0.000 1.251 193 G CA -0.250 44.765 45.100 -0.142 0.000 0.917 193 G HN 0.764 nan 8.290 nan 0.000 0.580 194 R N -0.636 119.657 120.500 -0.345 0.000 2.720 194 R HA 0.816 5.534 4.340 0.630 0.000 0.272 194 R C -0.416 175.296 176.300 -0.979 0.000 0.991 194 R CA 0.116 55.838 56.100 -0.630 0.000 1.010 194 R CB 1.961 31.868 30.300 -0.655 0.000 1.141 194 R HN 0.886 nan 8.270 nan 0.000 0.494 195 T N 0.052 113.850 114.554 -1.259 0.000 2.841 195 T HA 0.572 5.300 4.350 0.630 0.000 0.296 195 T C -1.456 172.399 174.700 -1.408 0.000 1.166 195 T CA -0.689 60.705 62.100 -1.176 0.000 1.007 195 T CB 1.045 69.561 68.868 -0.587 0.000 1.253 195 T HN 0.583 nan 8.240 nan 0.000 0.511 199 C N 1.667 120.802 119.300 -0.276 0.000 3.312 199 C HA 1.079 5.917 4.460 0.630 0.000 0.332 199 C C 0.358 174.998 174.990 -0.583 0.000 1.340 199 C CA 0.041 58.689 59.018 -0.617 0.000 1.265 199 C CB 1.144 28.206 27.740 -1.130 0.000 1.563 199 C HN 2.452 nan 8.230 nan 0.000 0.471 200 G N 0.763 109.166 108.800 -0.661 0.000 2.298 200 G HA2 0.456 4.794 3.960 0.630 0.000 0.309 200 G HA3 0.456 4.794 3.960 0.630 0.000 0.309 200 G C -0.945 173.916 174.900 -0.064 0.000 1.279 200 G CA -0.034 44.903 45.100 -0.273 0.000 1.042 200 G HN 1.482 nan 8.290 nan 0.000 0.480 201 T N 2.280 116.868 114.554 0.056 0.000 2.824 201 T HA 0.604 5.332 4.350 0.630 0.000 0.282 201 T C -1.565 173.281 174.700 0.243 0.000 0.993 201 T CA -0.738 61.450 62.100 0.147 0.000 0.967 201 T CB 2.449 71.401 68.868 0.140 0.000 0.960 201 T HN 0.270 nan 8.240 nan 0.000 0.441 202 P HA -0.151 nan 4.420 nan 0.000 0.215 202 P C 1.211 178.702 177.300 0.317 0.000 1.163 202 P CA 1.191 64.492 63.100 0.336 0.000 0.894 202 P CB 0.245 32.046 31.700 0.168 0.000 0.791 203 E N -2.376 118.009 120.200 0.309 0.000 2.267 203 E HA -0.179 4.549 4.350 0.630 0.000 0.197 203 E C 1.200 177.928 176.600 0.214 0.000 0.998 203 E CA 1.136 57.704 56.400 0.279 0.000 0.830 203 E CB -0.639 29.235 29.700 0.289 0.000 0.751 203 E HN 0.464 nan 8.360 nan 0.000 0.491 204 Y N -0.663 119.797 120.300 0.267 0.000 2.467 204 Y HA 0.250 5.181 4.550 0.634 0.000 0.250 204 Y C 0.133 176.197 175.900 0.273 0.000 1.155 204 Y CA -0.325 57.955 58.100 0.301 0.000 1.249 204 Y CB 0.447 39.042 38.460 0.226 0.000 1.146 204 Y HN -0.122 nan 8.280 nan 0.000 0.524 205 L N 1.057 122.423 121.223 0.239 0.000 2.410 205 L HA 0.315 5.033 4.340 0.630 0.000 0.273 205 L C 0.756 177.435 176.870 -0.319 0.000 1.144 205 L CA -0.671 54.145 54.840 -0.040 0.000 0.863 205 L CB 0.436 42.429 42.059 -0.110 0.000 1.140 205 L HN 0.091 nan 8.230 nan 0.000 0.463 206 A N 5.911 128.365 122.820 -0.611 0.000 2.445 206 A HA 0.275 4.973 4.320 0.630 0.000 0.242 206 A C -1.462 175.568 177.584 -0.924 0.000 1.075 206 A CA -1.036 50.258 52.037 -1.238 0.000 0.777 206 A CB -0.019 18.513 19.000 -0.781 0.000 1.013 206 A HN 0.616 nan 8.150 nan 0.000 0.493 207 P HA -0.208 nan 4.420 nan 0.000 0.216 207 P C 1.262 178.310 177.300 -0.420 0.000 1.150 207 P CA 1.663 64.390 63.100 -0.622 0.000 0.837 207 P CB 0.027 31.395 31.700 -0.555 0.000 0.786 208 E N 0.176 120.144 120.200 -0.386 0.000 2.204 208 E HA -0.144 4.584 4.350 0.630 0.000 0.195 208 E C 1.946 178.403 176.600 -0.238 0.000 0.990 208 E CA 1.069 57.326 56.400 -0.238 0.000 0.821 208 E CB -1.140 28.467 29.700 -0.155 0.000 0.750 208 E HN 0.297 nan 8.360 nan 0.000 0.477 209 I N 0.938 121.262 120.570 -0.409 0.000 2.233 209 I HA -0.202 4.347 4.170 0.630 0.000 0.243 209 I C 2.641 178.566 176.117 -0.319 0.000 1.093 209 I CA 0.866 61.907 61.300 -0.432 0.000 1.380 209 I CB -0.262 37.364 38.000 -0.624 0.000 1.067 209 I HN -0.012 nan 8.210 nan 0.000 0.413 210 I N 0.656 120.996 120.570 -0.383 0.000 2.264 210 I HA -0.273 4.275 4.170 0.630 0.000 0.248 210 I C 1.884 177.844 176.117 -0.263 0.000 1.111 210 I CA 1.446 62.502 61.300 -0.406 0.000 1.382 210 I CB -0.143 37.596 38.000 -0.436 0.000 1.060 210 I HN 0.203 nan 8.210 nan 0.000 0.418 211 L N -0.265 120.837 121.223 -0.200 0.000 2.629 211 L HA 0.136 4.854 4.340 0.630 0.000 0.230 211 L C 0.912 177.743 176.870 -0.064 0.000 1.151 211 L CA -0.069 54.697 54.840 -0.123 0.000 0.924 211 L CB -0.184 41.807 42.059 -0.113 0.000 1.137 211 L HN 0.121 nan 8.230 nan 0.000 0.457 212 S N 0.289 115.958 115.700 -0.052 0.000 3.581 212 S HA -0.171 4.677 4.470 0.630 0.000 0.354 212 S C 0.436 175.095 174.600 0.098 0.000 1.059 212 S CA 0.948 59.167 58.200 0.031 0.000 1.060 212 S CB -0.987 62.222 63.200 0.016 0.000 0.908 212 S HN 0.478 nan 8.310 nan 0.000 0.475 213 K N 0.559 121.010 120.400 0.085 0.000 2.090 213 K HA 0.526 5.225 4.320 0.630 0.000 0.249 213 K C 1.027 177.706 176.600 0.131 0.000 0.995 213 K CA -0.210 56.143 56.287 0.109 0.000 0.914 213 K CB 0.548 33.069 32.500 0.035 0.000 1.057 213 K HN 0.244 nan 8.250 nan 0.000 0.462 214 G N 0.913 109.735 108.800 0.036 0.000 2.491 214 G HA2 0.241 4.579 3.960 0.630 0.000 0.238 214 G HA3 0.241 4.579 3.960 0.630 0.000 0.238 214 G C -0.836 173.895 174.900 -0.283 0.000 1.277 214 G CA 0.099 44.908 45.100 -0.484 0.000 0.851 214 G HN 0.612 nan 8.290 nan 0.000 0.573 215 Y N 0.146 120.177 120.300 -0.448 0.000 2.677 215 Y HA 0.740 5.668 4.550 0.629 0.000 0.334 215 Y C -0.373 175.339 175.900 -0.314 0.000 1.154 215 Y CA -1.501 56.418 58.100 -0.301 0.000 1.070 215 Y CB 1.399 39.712 38.460 -0.245 0.000 1.294 215 Y HN 0.665 nan 8.280 nan 0.000 0.475 216 N N -0.730 117.969 118.700 -0.002 0.000 3.439 216 N HA 0.313 5.431 4.740 0.630 0.000 0.343 216 N C -0.385 175.086 175.510 -0.065 0.000 1.597 216 N CA -0.967 52.014 53.050 -0.115 0.000 0.733 216 N CB 0.704 39.106 38.487 -0.140 0.000 1.973 216 N HN 0.671 nan 8.380 nan 0.000 0.646 217 K N -0.495 119.780 120.400 -0.209 0.000 2.442 217 K HA 0.066 4.764 4.320 0.630 0.000 0.198 217 K C 1.562 178.042 176.600 -0.199 0.000 1.044 217 K CA 1.105 57.142 56.287 -0.418 0.000 0.948 217 K CB -0.433 31.541 32.500 -0.876 0.000 0.762 217 K HN 0.552 nan 8.250 nan 0.000 0.472 218 A N 1.287 124.129 122.820 0.038 0.000 2.032 218 A HA -0.161 4.537 4.320 0.630 0.000 0.221 218 A C 2.310 180.012 177.584 0.196 0.000 1.165 218 A CA 1.810 53.988 52.037 0.235 0.000 0.645 218 A CB -0.846 18.267 19.000 0.189 0.000 0.807 218 A HN 0.248 nan 8.150 nan 0.000 0.453 219 V N -2.319 117.619 119.914 0.041 0.000 2.626 219 V HA -0.185 4.313 4.120 0.630 0.000 0.252 219 V C 1.656 177.788 176.094 0.063 0.000 1.067 219 V CA 2.358 64.653 62.300 -0.008 0.000 1.081 219 V CB -0.731 30.950 31.823 -0.238 0.000 0.686 219 V HN 0.380 nan 8.190 nan 0.000 0.468 220 D N -0.075 120.268 120.400 -0.095 0.000 2.149 220 D HA -0.099 4.919 4.640 0.630 0.000 0.201 220 D C 1.814 178.126 176.300 0.019 0.000 0.972 220 D CA 1.683 55.531 54.000 -0.252 0.000 0.835 220 D CB -0.298 39.958 40.800 -0.908 0.000 0.966 220 D HN 0.727 nan 8.370 nan 0.000 0.476 221 W N 0.560 122.039 121.300 0.299 0.000 2.388 221 W HA -0.081 4.956 4.660 0.629 0.000 0.294 221 W C 2.389 179.119 176.519 0.351 0.000 1.212 221 W CA -0.214 57.351 57.345 0.365 0.000 1.271 221 W CB -0.425 29.220 29.460 0.308 0.000 1.126 221 W HN 0.061 nan 8.180 nan 0.000 0.535 222 W N 1.580 123.095 121.300 0.358 0.000 2.333 222 W HA -0.293 4.744 4.660 0.628 0.000 0.316 222 W C 2.107 178.782 176.519 0.261 0.000 1.215 222 W CA 2.721 60.215 57.345 0.248 0.000 1.278 222 W CB -0.980 28.564 29.460 0.140 0.000 1.154 222 W HN -0.078 nan 8.180 nan 0.000 0.486 223 A N 0.998 124.157 122.820 0.564 0.000 1.940 223 A HA -0.255 4.443 4.320 0.630 0.000 0.219 223 A C 2.002 179.867 177.584 0.470 0.000 1.176 223 A CA 1.982 54.348 52.037 0.548 0.000 0.631 223 A CB -1.274 18.051 19.000 0.540 0.000 0.814 223 A HN 0.373 nan 8.150 nan 0.000 0.446 224 L N 0.198 121.709 121.223 0.479 0.000 2.079 224 L HA -0.091 4.627 4.340 0.630 0.000 0.210 224 L C 2.366 179.397 176.870 0.268 0.000 1.081 224 L CA 2.350 57.442 54.840 0.421 0.000 0.752 224 L CB -1.063 41.332 42.059 0.561 0.000 0.896 224 L HN 0.309 nan 8.230 nan 0.000 0.433 225 G N -1.181 107.709 108.800 0.152 0.000 2.421 225 G HA2 -0.209 4.129 3.960 0.630 0.000 0.216 225 G HA3 -0.209 4.129 3.960 0.630 0.000 0.216 225 G C 1.523 176.394 174.900 -0.049 0.000 1.171 225 G CA 1.124 46.209 45.100 -0.025 0.000 0.775 225 G HN 0.342 nan 8.290 nan 0.000 0.543 226 V N 0.797 120.639 119.914 -0.119 0.000 2.287 226 V HA -0.162 4.336 4.120 0.630 0.000 0.248 226 V C 2.694 178.800 176.094 0.020 0.000 1.053 226 V CA 1.734 63.916 62.300 -0.198 0.000 1.027 226 V CB -0.596 30.937 31.823 -0.484 0.000 0.646 226 V HN 0.349 nan 8.190 nan 0.000 0.447 227 L N -0.142 121.248 121.223 0.279 0.000 2.017 227 L HA -0.149 4.569 4.340 0.630 0.000 0.208 227 L C 2.213 179.230 176.870 0.245 0.000 1.073 227 L CA 1.928 57.005 54.840 0.396 0.000 0.745 227 L CB -0.437 41.870 42.059 0.413 0.000 0.894 227 L HN 0.208 nan 8.230 nan 0.000 0.432 228 I N -1.746 118.934 120.570 0.183 0.000 2.179 228 I HA -0.348 4.200 4.170 0.630 0.000 0.242 228 I C 2.396 178.523 176.117 0.018 0.000 1.088 228 I CA 1.680 63.030 61.300 0.082 0.000 1.357 228 I CB -0.544 37.425 38.000 -0.053 0.000 1.051 228 I HN 0.345 nan 8.210 nan 0.000 0.409 229 Y N 1.712 121.980 120.300 -0.054 0.000 2.081 229 Y HA -0.358 4.569 4.550 0.627 0.000 0.280 229 Y C 2.647 178.564 175.900 0.028 0.000 1.163 229 Y CA 2.346 60.470 58.100 0.041 0.000 1.135 229 Y CB -0.378 38.084 38.460 0.003 0.000 0.970 229 Y HN 0.193 nan 8.280 nan 0.000 0.498 230 E N -0.459 119.909 120.200 0.279 0.000 2.077 230 E HA -0.241 4.487 4.350 0.630 0.000 0.193 230 E C 2.232 178.820 176.600 -0.020 0.000 0.989 230 E CA 1.616 58.105 56.400 0.148 0.000 0.800 230 E CB -0.244 29.568 29.700 0.188 0.000 0.746 230 E HN 0.548 nan 8.360 nan 0.000 0.452 231 M N 0.168 119.778 119.600 0.017 0.000 2.080 231 M HA -0.194 4.664 4.480 0.630 0.000 0.260 231 M C 2.433 178.671 176.300 -0.102 0.000 1.068 231 M CA 1.811 57.073 55.300 -0.064 0.000 1.109 231 M CB -0.216 32.508 32.600 0.207 0.000 1.342 231 M HN 0.252 nan 8.290 nan 0.000 0.405 232 A N -0.488 122.294 122.820 -0.064 0.000 1.975 232 A HA 0.193 4.891 4.320 0.630 0.000 0.215 232 A C 2.230 179.869 177.584 0.093 0.000 1.170 232 A CA 1.406 53.398 52.037 -0.075 0.000 0.656 232 A CB -0.533 18.209 19.000 -0.430 0.000 0.821 232 A HN 0.483 nan 8.150 nan 0.000 0.449 233 A N -2.132 120.672 122.820 -0.026 0.000 1.984 233 A HA 0.413 5.112 4.320 0.630 0.000 0.214 233 A C 1.978 179.289 177.584 -0.454 0.000 1.173 233 A CA 1.452 53.305 52.037 -0.306 0.000 0.673 233 A CB -0.550 17.852 19.000 -0.996 0.000 0.830 233 A HN 1.754 nan 8.150 nan 0.000 0.453 234 G N -2.540 106.045 108.800 -0.358 0.000 2.194 234 G HA2 -0.229 4.109 3.960 0.630 0.000 0.236 234 G HA3 -0.229 4.109 3.960 0.630 0.000 0.236 234 G C 0.084 174.895 174.900 -0.148 0.000 0.987 234 G CA 0.581 45.527 45.100 -0.258 0.000 0.635 234 G HN 1.513 nan 8.290 nan 0.000 0.520 235 Y N -1.391 118.909 120.300 -0.000 0.000 2.571 235 Y HA 0.819 5.748 4.550 0.632 0.000 0.341 235 Y C -2.826 173.176 175.900 0.171 0.000 1.076 235 Y CA -3.081 55.007 58.100 -0.020 0.000 1.029 235 Y CB 0.702 39.068 38.460 -0.156 0.000 1.308 235 Y HN 0.073 nan 8.280 nan 0.000 0.461 236 P HA 0.182 nan 4.420 nan 0.000 0.274 236 P C -2.246 175.060 177.300 0.009 0.000 1.246 236 P CA -1.660 61.542 63.100 0.171 0.000 0.795 236 P CB 1.193 32.957 31.700 0.107 0.000 1.006 237 P HA -0.001 nan 4.420 nan 0.000 0.223 237 P C -0.310 176.297 177.300 -1.155 0.000 1.151 237 P CA 1.345 63.498 63.100 -1.578 0.000 0.787 237 P CB 0.033 30.388 31.700 -2.241 0.000 0.788 238 F N 1.146 121.002 119.950 -0.156 0.000 2.577 238 F HA 0.431 5.335 4.527 0.628 0.000 0.344 238 F C -0.101 175.723 175.800 0.039 0.000 1.145 238 F CA -1.377 56.561 58.000 -0.103 0.000 0.996 238 F CB 0.838 39.803 39.000 -0.059 0.000 1.248 238 F HN -0.214 nan 8.300 nan 0.000 0.447 239 F N 0.922 120.911 119.950 0.065 0.000 2.599 239 F HA 1.024 5.930 4.527 0.630 0.000 0.311 239 F C -0.817 174.987 175.800 0.007 0.000 1.076 239 F CA -1.478 56.546 58.000 0.040 0.000 0.937 239 F CB 1.550 40.572 39.000 0.037 0.000 1.282 239 F HN 0.643 nan 8.300 nan 0.000 0.460 240 A N 1.578 124.521 122.820 0.206 0.000 2.467 240 A HA 0.428 5.126 4.320 0.630 0.000 0.301 240 A C -0.563 177.094 177.584 0.122 0.000 1.126 240 A CA -0.458 51.629 52.037 0.083 0.000 0.632 240 A CB 0.434 19.410 19.000 -0.040 0.000 1.331 240 A HN 0.725 nan 8.150 nan 0.000 0.482 241 D N 0.059 120.498 120.400 0.065 0.000 2.194 241 D HA 0.046 5.064 4.640 0.630 0.000 0.204 241 D C -0.136 176.178 176.300 0.023 0.000 0.964 241 D CA 1.262 55.295 54.000 0.055 0.000 0.846 241 D CB 0.337 41.160 40.800 0.039 0.000 0.962 241 D HN 0.379 nan 8.370 nan 0.000 0.490 242 Q N -0.481 119.312 119.800 -0.012 0.000 2.377 242 Q HA 0.262 4.980 4.340 0.630 0.000 0.271 242 Q C -1.892 174.030 176.000 -0.130 0.000 1.077 242 Q CA -1.911 53.865 55.803 -0.045 0.000 0.820 242 Q CB 2.069 30.785 28.738 -0.037 0.000 1.347 242 Q HN -0.180 nan 8.270 nan 0.000 0.444 243 P HA -0.168 nan 4.420 nan 0.000 0.216 243 P C 1.244 178.073 177.300 -0.785 0.000 1.157 243 P CA 1.394 64.196 63.100 -0.497 0.000 0.880 243 P CB 0.214 31.710 31.700 -0.340 0.000 0.791 244 I N -0.870 119.483 120.570 -0.362 0.000 2.151 244 I HA -0.342 4.206 4.170 0.630 0.000 0.243 244 I C 2.431 178.459 176.117 -0.148 0.000 1.080 244 I CA 1.730 62.938 61.300 -0.154 0.000 1.339 244 I CB -0.673 37.319 38.000 -0.014 0.000 1.039 244 I HN 0.041 nan 8.210 nan 0.000 0.409 245 Q N 0.232 119.945 119.800 -0.144 0.000 2.167 245 Q HA -0.151 4.567 4.340 0.630 0.000 0.202 245 Q C 2.284 178.215 176.000 -0.116 0.000 0.970 245 Q CA 1.331 57.074 55.803 -0.099 0.000 0.855 245 Q CB -0.095 28.598 28.738 -0.076 0.000 0.911 245 Q HN 0.572 nan 8.270 nan 0.000 0.438 246 I N -0.364 120.088 120.570 -0.196 0.000 2.252 246 I HA -0.251 4.297 4.170 0.630 0.000 0.245 246 I C 1.631 177.700 176.117 -0.080 0.000 1.102 246 I CA 0.968 62.185 61.300 -0.139 0.000 1.385 246 I CB -0.212 37.687 38.000 -0.170 0.000 1.064 246 I HN 0.178 nan 8.210 nan 0.000 0.414 247 Y N 1.204 121.471 120.300 -0.054 0.000 2.242 247 Y HA -0.184 4.743 4.550 0.629 0.000 0.291 247 Y C 2.498 178.323 175.900 -0.126 0.000 1.137 247 Y CA 0.655 58.691 58.100 -0.105 0.000 1.181 247 Y CB -1.075 37.336 38.460 -0.082 0.000 0.989 247 Y HN 0.212 nan 8.280 nan 0.000 0.527 248 E N 0.366 120.597 120.200 0.052 0.000 2.058 248 E HA -0.223 4.505 4.350 0.630 0.000 0.194 248 E C 2.085 178.658 176.600 -0.045 0.000 0.997 248 E CA 1.645 58.041 56.400 -0.006 0.000 0.801 248 E CB -0.136 29.556 29.700 -0.014 0.000 0.746 248 E HN 0.447 nan 8.360 nan 0.000 0.450 249 K N 0.322 120.691 120.400 -0.051 0.000 2.057 249 K HA -0.119 4.579 4.320 0.630 0.000 0.207 249 K C 2.198 178.677 176.600 -0.202 0.000 1.049 249 K CA 1.069 57.333 56.287 -0.039 0.000 0.931 249 K CB -0.150 32.386 32.500 0.061 0.000 0.714 249 K HN 0.128 nan 8.250 nan 0.000 0.440 250 I N 1.125 121.442 120.570 -0.423 0.000 2.163 250 I HA -0.258 4.290 4.170 0.630 0.000 0.243 250 I C 2.303 178.182 176.117 -0.395 0.000 1.085 250 I CA 1.284 62.115 61.300 -0.782 0.000 1.347 250 I CB -0.343 37.338 38.000 -0.533 0.000 1.044 250 I HN 0.043 nan 8.210 nan 0.000 0.408 251 V N -1.781 117.993 119.914 -0.232 0.000 3.129 251 V HA -0.087 4.411 4.120 0.630 0.000 0.259 251 V C 2.455 178.495 176.094 -0.090 0.000 1.116 251 V CA 1.223 63.426 62.300 -0.161 0.000 1.127 251 V CB -0.702 31.041 31.823 -0.134 0.000 0.742 251 V HN 0.511 nan 8.190 nan 0.000 0.474 252 S N 1.375 117.032 115.700 -0.073 0.000 2.402 252 S HA -0.007 4.841 4.470 0.630 0.000 0.233 252 S C 1.992 176.593 174.600 0.001 0.000 1.030 252 S CA 1.780 59.963 58.200 -0.028 0.000 1.003 252 S CB -0.999 62.192 63.200 -0.014 0.000 0.813 252 S HN 2.039 nan 8.310 nan 0.000 0.477 253 G N 0.468 109.282 108.800 0.023 0.000 2.141 253 G HA2 -0.215 4.123 3.960 0.630 0.000 0.242 253 G HA3 -0.215 4.123 3.960 0.630 0.000 0.242 253 G C -0.154 174.795 174.900 0.081 0.000 0.982 253 G CA 0.282 45.421 45.100 0.065 0.000 0.662 253 G HN 0.681 nan 8.290 nan 0.000 0.527 254 K N -0.369 120.083 120.400 0.088 0.000 2.259 254 K HA 0.775 5.473 4.320 0.630 0.000 0.252 254 K C -0.645 176.005 176.600 0.083 0.000 0.936 254 K CA -0.884 55.438 56.287 0.058 0.000 0.810 254 K CB 3.142 35.654 32.500 0.020 0.000 1.143 254 K HN 0.105 nan 8.250 nan 0.000 0.427 255 V N 2.177 122.044 119.914 -0.077 0.000 2.932 255 V HA 0.434 4.932 4.120 0.630 0.000 0.307 255 V C -0.883 174.916 176.094 -0.492 0.000 1.147 255 V CA -1.019 61.082 62.300 -0.332 0.000 0.951 255 V CB 2.247 33.784 31.823 -0.477 0.000 1.031 255 V HN 0.699 nan 8.190 nan 0.000 0.426 256 R N 2.516 122.694 120.500 -0.536 0.000 2.562 256 R HA 0.668 5.386 4.340 0.630 0.000 0.298 256 R C -1.722 174.271 176.300 -0.511 0.000 0.961 256 R CA -0.473 55.371 56.100 -0.427 0.000 0.881 256 R CB 2.197 32.373 30.300 -0.206 0.000 1.159 256 R HN 0.529 nan 8.270 nan 0.000 0.450 257 F N 2.294 122.167 119.950 -0.127 0.000 2.443 257 F HA 0.387 5.291 4.527 0.628 0.000 0.335 257 F C -1.601 173.859 175.800 -0.567 0.000 1.104 257 F CA -2.726 55.023 58.000 -0.420 0.000 1.013 257 F CB 0.707 39.535 39.000 -0.286 0.000 1.136 257 F HN 0.242 nan 8.300 nan 0.000 0.470 258 P HA -0.007 nan 4.420 nan 0.000 0.266 258 P C 0.676 177.721 177.300 -0.425 0.000 1.193 258 P CA 0.186 62.906 63.100 -0.634 0.000 0.770 258 P CB 0.598 31.658 31.700 -1.066 0.000 0.836 259 S N 1.388 116.991 115.700 -0.162 0.000 2.442 259 S HA -0.231 4.617 4.470 0.630 0.000 0.236 259 S C 1.462 176.074 174.600 0.021 0.000 1.007 259 S CA 1.435 59.612 58.200 -0.037 0.000 0.965 259 S CB -1.288 61.926 63.200 0.023 0.000 0.773 259 S HN 0.720 nan 8.310 nan 0.000 0.504 260 H N -1.123 117.983 119.070 0.061 0.000 2.551 260 H HA 0.380 5.313 4.556 0.629 0.000 0.266 260 H C -0.133 175.326 175.328 0.218 0.000 0.977 260 H CA -0.505 55.611 56.048 0.113 0.000 1.163 260 H CB -0.591 29.227 29.762 0.094 0.000 1.381 260 H HN 0.272 nan 8.280 nan 0.000 0.581 261 F N 3.165 122.914 119.950 -0.335 0.000 2.543 261 F HA 0.109 5.015 4.527 0.633 0.000 0.375 261 F C 0.987 176.701 175.800 -0.144 0.000 1.075 261 F CA -0.786 57.058 58.000 -0.259 0.000 1.225 261 F CB 0.238 39.028 39.000 -0.350 0.000 1.099 261 F HN 0.309 nan 8.300 nan 0.000 0.561 262 S N 1.341 117.051 115.700 0.017 0.000 2.576 262 S HA 0.004 4.852 4.470 0.630 0.000 0.272 262 S C 1.510 176.084 174.600 -0.044 0.000 1.352 262 S CA -0.105 58.105 58.200 0.017 0.000 1.021 262 S CB 1.028 64.271 63.200 0.072 0.000 0.887 262 S HN 0.708 nan 8.310 nan 0.000 0.542 263 S N 1.124 116.813 115.700 -0.018 0.000 2.370 263 S HA -0.183 4.665 4.470 0.630 0.000 0.226 263 S C 1.274 175.845 174.600 -0.049 0.000 1.033 263 S CA 1.840 60.014 58.200 -0.042 0.000 1.011 263 S CB -0.994 62.200 63.200 -0.009 0.000 0.852 263 S HN 0.791 nan 8.310 nan 0.000 0.457 264 D N 0.921 121.340 120.400 0.031 0.000 2.117 264 D HA -0.056 4.962 4.640 0.630 0.000 0.197 264 D C 1.903 178.174 176.300 -0.049 0.000 0.987 264 D CA 0.928 55.012 54.000 0.140 0.000 0.829 264 D CB -0.606 40.370 40.800 0.294 0.000 0.961 264 D HN 0.374 nan 8.370 nan 0.000 0.460 265 L N 1.416 122.447 121.223 -0.320 0.000 1.994 265 L HA -0.155 4.563 4.340 0.630 0.000 0.208 265 L C 1.916 178.356 176.870 -0.717 0.000 1.071 265 L CA 1.845 56.131 54.840 -0.923 0.000 0.745 265 L CB -0.528 40.959 42.059 -0.953 0.000 0.892 265 L HN -0.144 nan 8.230 nan 0.000 0.431 266 K N -0.537 119.506 120.400 -0.595 0.000 2.059 266 K HA -0.281 4.417 4.320 0.630 0.000 0.212 266 K C 1.922 178.157 176.600 -0.608 0.000 1.050 266 K CA 2.110 57.873 56.287 -0.873 0.000 0.927 266 K CB -0.408 31.682 32.500 -0.683 0.000 0.714 266 K HN 0.509 nan 8.250 nan 0.000 0.447 267 D N 0.356 120.560 120.400 -0.326 0.000 2.117 267 D HA -0.148 4.870 4.640 0.630 0.000 0.198 267 D C 1.836 177.977 176.300 -0.264 0.000 0.982 267 D CA 0.542 54.442 54.000 -0.166 0.000 0.828 267 D CB 0.059 40.886 40.800 0.044 0.000 0.967 267 D HN 0.027 nan 8.370 nan 0.000 0.464 268 L N 0.286 121.230 121.223 -0.464 0.000 2.012 268 L HA -0.101 4.617 4.340 0.630 0.000 0.210 268 L C 2.043 178.630 176.870 -0.471 0.000 1.073 268 L CA 1.613 56.014 54.840 -0.733 0.000 0.748 268 L CB -0.551 40.972 42.059 -0.894 0.000 0.891 268 L HN 0.199 nan 8.230 nan 0.000 0.431 269 L N -0.931 120.051 121.223 -0.401 0.000 2.131 269 L HA -0.173 4.545 4.340 0.630 0.000 0.210 269 L C 2.754 179.579 176.870 -0.074 0.000 1.092 269 L CA 1.087 55.820 54.840 -0.180 0.000 0.759 269 L CB -0.516 41.554 42.059 0.018 0.000 0.903 269 L HN 0.257 nan 8.230 nan 0.000 0.435 270 R N 0.151 120.598 120.500 -0.089 0.000 2.120 270 R HA -0.142 4.576 4.340 0.630 0.000 0.234 270 R C 1.736 177.961 176.300 -0.126 0.000 1.123 270 R CA 1.672 57.761 56.100 -0.019 0.000 0.975 270 R CB -0.352 29.935 30.300 -0.022 0.000 0.866 270 R HN 0.479 nan 8.270 nan 0.000 0.446 271 N N -0.473 118.035 118.700 -0.321 0.000 2.424 271 N HA -0.045 5.073 4.740 0.630 0.000 0.178 271 N C 1.020 176.372 175.510 -0.264 0.000 1.060 271 N CA 0.196 52.943 53.050 -0.506 0.000 0.901 271 N CB 0.257 37.864 38.487 -1.466 0.000 0.979 271 N HN -0.005 nan 8.380 nan 0.000 0.451 272 L N 0.215 121.335 121.223 -0.172 0.000 2.189 272 L HA 0.194 4.912 4.340 0.630 0.000 0.199 272 L C 0.701 177.532 176.870 -0.066 0.000 1.074 272 L CA 1.116 55.950 54.840 -0.010 0.000 0.783 272 L CB -0.536 41.517 42.059 -0.010 0.000 0.955 272 L HN 0.152 nan 8.230 nan 0.000 0.460 273 L N 0.884 121.945 121.223 -0.271 0.000 2.821 273 L HA 0.106 4.824 4.340 0.630 0.000 0.239 273 L C 0.001 176.835 176.870 -0.059 0.000 1.391 273 L CA -0.174 54.273 54.840 -0.654 0.000 1.231 273 L CB -0.564 41.132 42.059 -0.605 0.000 1.598 273 L HN 0.224 nan 8.230 nan 0.000 0.428 274 Q N -0.240 119.702 119.800 0.237 0.000 2.340 274 Q HA 0.197 4.915 4.340 0.630 0.000 0.259 274 Q C 0.537 176.795 176.000 0.430 0.000 0.964 274 Q CA -0.209 55.766 55.803 0.286 0.000 0.900 274 Q CB 1.851 30.692 28.738 0.170 0.000 1.228 274 Q HN 0.167 nan 8.270 nan 0.000 0.449 275 V N 2.602 122.720 119.914 0.341 0.000 2.407 275 V HA -0.132 4.366 4.120 0.630 0.000 0.248 275 V C 0.587 176.738 176.094 0.096 0.000 1.055 275 V CA 1.711 64.109 62.300 0.163 0.000 1.049 275 V CB -0.401 31.466 31.823 0.074 0.000 0.662 275 V HN 0.805 nan 8.190 nan 0.000 0.455 276 D N 0.106 120.572 120.400 0.110 0.000 2.344 276 D HA 0.113 5.131 4.640 0.630 0.000 0.253 276 D C 1.035 177.395 176.300 0.101 0.000 1.255 276 D CA 0.246 54.296 54.000 0.083 0.000 0.894 276 D CB 0.838 41.683 40.800 0.076 0.000 1.067 276 D HN 0.157 nan 8.370 nan 0.000 0.492 277 L N 2.708 123.979 121.223 0.080 0.000 2.191 277 L HA -0.151 4.567 4.340 0.630 0.000 0.212 277 L C 2.416 179.340 176.870 0.090 0.000 1.103 277 L CA 1.401 56.295 54.840 0.091 0.000 0.769 277 L CB -0.500 41.594 42.059 0.058 0.000 0.908 277 L HN 0.511 nan 8.230 nan 0.000 0.438 278 T N -3.704 110.894 114.554 0.074 0.000 3.072 278 T HA -0.105 4.623 4.350 0.630 0.000 0.266 278 T C 1.581 176.336 174.700 0.091 0.000 1.127 278 T CA 0.786 62.927 62.100 0.068 0.000 1.107 278 T CB -0.005 68.894 68.868 0.051 0.000 0.910 278 T HN 0.324 nan 8.240 nan 0.000 0.513 279 K N -0.244 120.226 120.400 0.116 0.000 2.412 279 K HA 0.265 4.963 4.320 0.630 0.000 0.202 279 K C 0.919 177.646 176.600 0.212 0.000 1.102 279 K CA -0.432 55.945 56.287 0.151 0.000 1.027 279 K CB 0.631 33.203 32.500 0.119 0.000 0.931 279 K HN 0.171 nan 8.250 nan 0.000 0.557 280 R N 1.566 122.189 120.500 0.204 0.000 2.401 280 R HA 0.058 4.776 4.340 0.630 0.000 0.299 280 R C -0.670 175.823 176.300 0.322 0.000 1.064 280 R CA -0.303 55.947 56.100 0.249 0.000 1.000 280 R CB 0.215 30.675 30.300 0.266 0.000 0.973 280 R HN -0.214 nan 8.270 nan 0.000 0.438 281 F N 2.637 122.606 119.950 0.032 0.000 2.553 281 F HA 0.139 5.042 4.527 0.627 0.000 0.356 281 F C 1.811 177.480 175.800 -0.218 0.000 1.142 281 F CA 1.210 59.169 58.000 -0.069 0.000 1.322 281 F CB 0.817 39.779 39.000 -0.062 0.000 1.126 281 F HN 0.879 nan 8.300 nan 0.000 0.599 282 G N 2.320 110.919 108.800 -0.335 0.000 2.299 282 G HA2 -0.387 3.951 3.960 0.630 0.000 0.237 282 G HA3 -0.387 3.951 3.960 0.630 0.000 0.237 282 G C 1.047 175.810 174.900 -0.228 0.000 1.027 282 G CA 0.518 45.128 45.100 -0.817 0.000 0.619 282 G HN 0.640 nan 8.290 nan 0.000 0.513 283 N N 0.127 118.818 118.700 -0.015 0.000 2.205 283 N HA 0.369 5.487 4.740 0.630 0.000 0.201 283 N C 1.038 176.566 175.510 0.030 0.000 1.128 283 N CA -0.004 53.092 53.050 0.076 0.000 0.867 283 N CB 0.039 38.613 38.487 0.146 0.000 0.996 283 N HN 0.555 nan 8.380 nan 0.000 0.503 284 L N 0.398 121.609 121.223 -0.019 0.000 2.488 284 L HA 0.240 4.958 4.340 0.630 0.000 0.249 284 L C 1.945 178.784 176.870 -0.051 0.000 1.151 284 L CA -0.658 54.165 54.840 -0.029 0.000 0.806 284 L CB 0.261 42.286 42.059 -0.057 0.000 1.261 284 L HN 0.029 nan 8.230 nan 0.000 0.484 285 K N 0.743 121.116 120.400 -0.045 0.000 2.152 285 K HA -0.228 4.470 4.320 0.630 0.000 0.206 285 K C 1.078 177.636 176.600 -0.069 0.000 1.048 285 K CA 1.958 58.217 56.287 -0.046 0.000 0.933 285 K CB -0.267 32.213 32.500 -0.034 0.000 0.721 285 K HN 0.562 nan 8.250 nan 0.000 0.447 286 N N 0.757 119.393 118.700 -0.106 0.000 2.383 286 N HA 0.044 5.162 4.740 0.630 0.000 0.192 286 N C 0.661 176.074 175.510 -0.163 0.000 1.141 286 N CA 0.879 53.850 53.050 -0.131 0.000 0.851 286 N CB 0.217 38.610 38.487 -0.157 0.000 0.976 286 N HN 0.501 nan 8.380 nan 0.000 0.465 287 G N 0.333 109.041 108.800 -0.154 0.000 2.596 287 G HA2 -0.360 3.978 3.960 0.630 0.000 0.295 287 G HA3 -0.360 3.978 3.960 0.630 0.000 0.295 287 G C 0.943 175.676 174.900 -0.278 0.000 1.240 287 G CA 0.327 45.333 45.100 -0.156 0.000 0.985 287 G HN 0.367 nan 8.290 nan 0.000 0.555 288 V N 1.805 121.565 119.914 -0.257 0.000 3.141 288 V HA -0.028 4.470 4.120 0.630 0.000 0.265 288 V C 2.407 178.280 176.094 -0.368 0.000 1.126 288 V CA 2.429 64.495 62.300 -0.389 0.000 1.141 288 V CB -0.636 31.054 31.823 -0.222 0.000 0.743 288 V HN 0.607 nan 8.190 nan 0.000 0.492 289 N N 0.635 119.160 118.700 -0.291 0.000 2.309 289 N HA -0.127 4.991 4.740 0.630 0.000 0.182 289 N C 1.385 176.745 175.510 -0.250 0.000 1.018 289 N CA 1.498 54.390 53.050 -0.263 0.000 0.876 289 N CB -0.304 38.068 38.487 -0.193 0.000 0.972 289 N HN 0.517 nan 8.380 nan 0.000 0.434 290 D N 1.002 121.194 120.400 -0.347 0.000 2.149 290 D HA -0.084 4.934 4.640 0.630 0.000 0.198 290 D C 2.033 178.173 176.300 -0.267 0.000 0.990 290 D CA 0.668 54.360 54.000 -0.513 0.000 0.839 290 D CB -0.059 40.117 40.800 -1.040 0.000 0.948 290 D HN 0.344 nan 8.370 nan 0.000 0.460 291 I N 0.524 120.986 120.570 -0.180 0.000 2.235 291 I HA -0.150 4.399 4.170 0.630 0.000 0.241 291 I C 2.282 178.477 176.117 0.131 0.000 1.085 291 I CA 0.687 62.046 61.300 0.100 0.000 1.378 291 I CB -0.088 37.869 38.000 -0.071 0.000 1.076 291 I HN -0.146 nan 8.210 nan 0.000 0.415 292 K N 0.867 121.133 120.400 -0.223 0.000 2.147 292 K HA -0.116 4.582 4.320 0.630 0.000 0.205 292 K C 1.033 177.710 176.600 0.128 0.000 1.049 292 K CA 1.110 57.157 56.287 -0.401 0.000 0.936 292 K CB -0.245 31.678 32.500 -0.962 0.000 0.722 292 K HN 0.332 nan 8.250 nan 0.000 0.446 293 N N 0.292 119.057 118.700 0.108 0.000 2.270 293 N HA -0.057 5.061 4.740 0.630 0.000 0.198 293 N C 0.135 175.801 175.510 0.261 0.000 1.117 293 N CA 0.120 53.274 53.050 0.173 0.000 0.845 293 N CB 0.022 38.536 38.487 0.046 0.000 0.980 293 N HN 0.248 nan 8.380 nan 0.000 0.486 294 H N 1.573 120.839 119.070 0.328 0.000 2.690 294 H HA 0.082 5.016 4.556 0.631 0.000 0.365 294 H C 0.732 176.261 175.328 0.336 0.000 1.142 294 H CA 0.634 56.900 56.048 0.362 0.000 1.417 294 H CB 1.286 31.339 29.762 0.485 0.000 1.446 294 H HN -0.106 nan 8.280 nan 0.000 0.599 295 K N 2.811 123.104 120.400 -0.178 0.000 2.103 295 K HA -0.205 4.494 4.320 0.630 0.000 0.207 295 K C 1.919 178.649 176.600 0.217 0.000 1.048 295 K CA 1.687 57.978 56.287 0.005 0.000 0.930 295 K CB -0.140 32.285 32.500 -0.125 0.000 0.716 295 K HN 0.589 nan 8.250 nan 0.000 0.444 296 W N 0.191 121.648 121.300 0.261 0.000 2.364 296 W HA -0.138 4.895 4.660 0.622 0.000 0.281 296 W C 0.783 177.214 176.519 -0.146 0.000 1.219 296 W CA 1.272 58.617 57.345 -0.001 0.000 1.220 296 W CB -0.021 29.346 29.460 -0.156 0.000 1.127 296 W HN -0.042 nan 8.180 nan 0.000 0.556 297 F N -0.194 119.914 119.950 0.263 0.000 2.693 297 F HA 0.288 5.192 4.527 0.627 0.000 0.303 297 F C 2.081 177.894 175.800 0.022 0.000 1.097 297 F CA 0.397 58.444 58.000 0.079 0.000 1.330 297 F CB -1.021 38.218 39.000 0.398 0.000 1.067 297 F HN -0.087 nan 8.300 nan 0.000 0.565 298 A N 0.141 123.055 122.820 0.156 0.000 1.948 298 A HA -0.256 4.442 4.320 0.630 0.000 0.220 298 A C 2.330 179.925 177.584 0.018 0.000 1.177 298 A CA 2.484 54.578 52.037 0.096 0.000 0.636 298 A CB -1.225 17.802 19.000 0.046 0.000 0.815 298 A HN 0.396 nan 8.150 nan 0.000 0.449 299 T N -3.437 111.079 114.554 -0.064 0.000 3.088 299 T HA 0.073 4.801 4.350 0.630 0.000 0.259 299 T C 0.741 175.353 174.700 -0.146 0.000 1.122 299 T CA 0.897 62.934 62.100 -0.106 0.000 1.095 299 T CB -0.640 68.136 68.868 -0.154 0.000 0.930 299 T HN 0.241 nan 8.240 nan 0.000 0.508 300 T N 3.682 118.119 114.554 -0.194 0.000 2.799 300 T HA 0.198 4.926 4.350 0.630 0.000 0.296 300 T C -0.381 174.066 174.700 -0.422 0.000 0.947 300 T CA -0.308 61.546 62.100 -0.410 0.000 1.141 300 T CB 0.716 69.128 68.868 -0.760 0.000 0.891 300 T HN 0.215 nan 8.240 nan 0.000 0.533 301 D N 2.431 122.657 120.400 -0.289 0.000 2.441 301 D HA 0.162 5.180 4.640 0.630 0.000 0.221 301 D C 0.307 176.537 176.300 -0.116 0.000 1.156 301 D CA -0.807 53.114 54.000 -0.131 0.000 0.896 301 D CB 0.246 41.019 40.800 -0.045 0.000 1.028 301 D HN 0.591 nan 8.370 nan 0.000 0.509 302 W N 2.853 124.171 121.300 0.030 0.000 2.363 302 W HA -0.112 4.915 4.660 0.612 0.000 0.296 302 W C 1.881 178.442 176.519 0.070 0.000 1.212 302 W CA -0.012 57.353 57.345 0.033 0.000 1.260 302 W CB -0.267 29.190 29.460 -0.005 0.000 1.131 302 W HN 0.429 nan 8.180 nan 0.000 0.530 303 I N 0.477 121.194 120.570 0.245 0.000 2.202 303 I HA -0.227 4.321 4.170 0.630 0.000 0.242 303 I C 2.593 178.815 176.117 0.174 0.000 1.091 303 I CA 1.746 63.152 61.300 0.176 0.000 1.368 303 I CB -1.367 36.694 38.000 0.102 0.000 1.058 303 I HN -0.041 nan 8.210 nan 0.000 0.410 304 A N 0.421 123.311 122.820 0.117 0.000 1.940 304 A HA -0.166 4.532 4.320 0.630 0.000 0.219 304 A C 2.386 180.051 177.584 0.136 0.000 1.176 304 A CA 1.627 53.719 52.037 0.091 0.000 0.631 304 A CB -0.906 18.125 19.000 0.051 0.000 0.814 304 A HN 0.409 nan 8.150 nan 0.000 0.446 305 I N -2.189 118.477 120.570 0.160 0.000 2.202 305 I HA -0.226 4.322 4.170 0.630 0.000 0.242 305 I C 2.439 178.789 176.117 0.387 0.000 1.091 305 I CA 1.605 63.047 61.300 0.237 0.000 1.368 305 I CB -0.412 37.630 38.000 0.070 0.000 1.058 305 I HN 0.542 nan 8.210 nan 0.000 0.410 306 Y N 1.966 122.403 120.300 0.228 0.000 2.151 306 Y HA -0.323 4.606 4.550 0.631 0.000 0.284 306 Y C 2.448 178.287 175.900 -0.101 0.000 1.166 306 Y CA 1.800 59.944 58.100 0.074 0.000 1.163 306 Y CB -0.374 38.054 38.460 -0.052 0.000 0.974 306 Y HN 0.216 nan 8.280 nan 0.000 0.511 307 Q N 0.047 119.777 119.800 -0.117 0.000 2.435 307 Q HA -0.010 4.708 4.340 0.630 0.000 0.207 307 Q C 0.156 176.011 176.000 -0.242 0.000 0.956 307 Q CA 0.773 56.434 55.803 -0.236 0.000 0.917 307 Q CB 0.082 28.789 28.738 -0.052 0.000 0.997 307 Q HN 0.460 nan 8.270 nan 0.000 0.497 308 R N -0.381 120.016 120.500 -0.172 0.000 3.656 308 R HA -0.163 4.555 4.340 0.630 0.000 0.297 308 R C 0.466 176.725 176.300 -0.069 0.000 1.166 308 R CA 0.498 56.404 56.100 -0.324 0.000 0.799 308 R CB -1.122 28.741 30.300 -0.729 0.000 1.285 308 R HN 0.063 nan 8.270 nan 0.000 0.477 309 K N 0.166 120.590 120.400 0.040 0.000 2.305 309 K HA 0.103 4.801 4.320 0.630 0.000 0.199 309 K C 0.864 177.525 176.600 0.103 0.000 1.047 309 K CA 0.600 56.913 56.287 0.043 0.000 0.976 309 K CB 0.432 32.945 32.500 0.023 0.000 0.765 309 K HN 0.084 nan 8.250 nan 0.000 0.474 310 V N 3.063 123.103 119.914 0.210 0.000 2.637 310 V HA -0.010 4.488 4.120 0.630 0.000 0.296 310 V C 0.718 176.901 176.094 0.149 0.000 1.046 310 V CA -0.454 61.951 62.300 0.174 0.000 1.066 310 V CB 0.827 32.787 31.823 0.229 0.000 0.968 310 V HN 0.226 nan 8.190 nan 0.000 0.483 311 E N 3.671 123.850 120.200 -0.034 0.000 2.324 311 E HA 0.360 5.088 4.350 0.630 0.000 0.271 311 E C 0.088 176.444 176.600 -0.406 0.000 1.028 311 E CA -0.470 55.845 56.400 -0.142 0.000 0.890 311 E CB 0.922 30.528 29.700 -0.157 0.000 1.004 311 E HN 0.839 nan 8.360 nan 0.000 0.431 312 A N 6.119 128.648 122.820 -0.484 0.000 2.388 312 A HA 0.233 4.931 4.320 0.630 0.000 0.257 312 A C -1.461 175.623 177.584 -0.834 0.000 1.095 312 A CA -1.156 50.275 52.037 -1.010 0.000 0.791 312 A CB 0.310 18.944 19.000 -0.610 0.000 1.029 312 A HN 0.687 nan 8.150 nan 0.000 0.489 313 P HA -0.007 nan 4.420 nan 0.000 0.226 313 P C -0.204 176.761 177.300 -0.559 0.000 1.153 313 P CA 1.099 63.707 63.100 -0.819 0.000 0.777 313 P CB 0.019 31.032 31.700 -1.145 0.000 0.794 314 F N 0.063 119.621 119.950 -0.654 0.000 2.605 314 F HA 0.516 5.414 4.527 0.620 0.000 0.320 314 F C -1.865 173.789 175.800 -0.244 0.000 1.159 314 F CA -1.524 56.242 58.000 -0.389 0.000 0.999 314 F CB 1.052 39.842 39.000 -0.350 0.000 1.258 314 F HN -0.424 nan 8.300 nan 0.000 0.464 315 I N 8.111 128.131 120.570 -0.916 0.000 2.389 315 I HA 0.448 4.996 4.170 0.630 0.000 0.288 315 I C -2.072 173.456 176.117 -0.982 0.000 0.999 315 I CA -2.425 58.425 61.300 -0.751 0.000 1.129 315 I CB 1.534 39.316 38.000 -0.363 0.000 1.288 315 I HN 0.379 nan 8.210 nan 0.000 0.444 316 P HA 0.046 nan 4.420 nan 0.000 0.269 316 P C -0.610 176.607 177.300 -0.138 0.000 1.209 316 P CA -0.575 62.251 63.100 -0.456 0.000 0.776 316 P CB 0.670 32.281 31.700 -0.148 0.000 0.876 317 K N 2.724 123.130 120.400 0.009 0.000 2.363 317 K HA 0.116 4.814 4.320 0.630 0.000 0.289 317 K C -0.510 176.163 176.600 0.122 0.000 1.063 317 K CA -0.345 55.982 56.287 0.067 0.000 0.967 317 K CB -0.367 32.185 32.500 0.086 0.000 0.987 317 K HN 0.344 nan 8.250 nan 0.000 0.473 318 F N 4.406 124.350 119.950 -0.010 0.000 2.427 318 F HA 0.174 5.077 4.527 0.627 0.000 0.352 318 F C 0.139 175.954 175.800 0.026 0.000 1.100 318 F CA 0.152 58.158 58.000 0.010 0.000 1.191 318 F CB 0.698 39.694 39.000 -0.006 0.000 1.128 318 F HN 0.502 nan 8.300 nan 0.000 0.533 319 K N 4.767 124.754 120.400 -0.690 0.000 2.734 319 K HA 0.464 5.162 4.320 0.630 0.000 0.200 319 K C -0.298 175.905 176.600 -0.663 0.000 1.120 319 K CA -0.088 55.905 56.287 -0.490 0.000 1.067 319 K CB 0.830 33.213 32.500 -0.195 0.000 0.771 319 K HN 0.932 nan 8.250 nan 0.000 0.481 320 G N 1.798 109.740 108.800 -1.429 0.000 2.459 320 G HA2 -0.122 4.216 3.960 0.630 0.000 0.685 320 G HA3 -0.122 4.216 3.960 0.630 0.000 0.685 320 G C -2.820 171.777 174.900 -0.504 0.000 1.303 320 G CA -1.067 43.583 45.100 -0.751 0.000 0.907 320 G HN -0.126 nan 8.290 nan 0.000 0.632 321 P HA 0.143 nan 4.420 nan 0.000 0.225 321 P C 1.546 178.734 177.300 -0.186 0.000 1.156 321 P CA 1.717 64.872 63.100 0.091 0.000 0.787 321 P CB 0.245 32.077 31.700 0.220 0.000 0.802 322 G N -0.964 107.542 108.800 -0.491 0.000 3.393 322 G HA2 0.015 4.354 3.960 0.630 0.000 0.255 322 G HA3 0.015 4.354 3.960 0.630 0.000 0.255 322 G C -0.248 174.522 174.900 -0.217 0.000 1.097 322 G CA -0.036 44.643 45.100 -0.702 0.000 0.780 322 G HN 0.156 nan 8.290 nan 0.000 0.540 323 D N 0.829 121.177 120.400 -0.086 0.000 2.425 323 D HA 0.239 5.257 4.640 0.630 0.000 0.247 323 D C 1.485 177.888 176.300 0.172 0.000 1.147 323 D CA 0.436 54.436 54.000 -0.001 0.000 0.879 323 D CB 1.186 41.943 40.800 -0.071 0.000 1.179 323 D HN 0.058 nan 8.370 nan 0.000 0.456 324 T N -0.715 113.942 114.554 0.171 0.000 3.174 324 T HA 0.078 4.806 4.350 0.630 0.000 0.269 324 T C 1.499 176.402 174.700 0.339 0.000 1.017 324 T CA 0.201 62.485 62.100 0.307 0.000 0.899 324 T CB -0.317 68.646 68.868 0.159 0.000 1.077 324 T HN 0.261 nan 8.240 nan 0.000 0.552 325 S N 1.989 117.825 115.700 0.225 0.000 2.447 325 S HA -0.071 4.777 4.470 0.630 0.000 0.233 325 S C 1.599 176.290 174.600 0.152 0.000 1.006 325 S CA 0.403 58.697 58.200 0.156 0.000 0.957 325 S CB -0.572 62.685 63.200 0.094 0.000 0.773 325 S HN 0.461 nan 8.310 nan 0.000 0.507 326 N N 0.659 119.465 118.700 0.176 0.000 2.461 326 N HA 0.272 5.390 4.740 0.630 0.000 0.188 326 N C -0.821 174.572 175.510 -0.195 0.000 1.134 326 N CA 0.281 53.326 53.050 -0.008 0.000 0.878 326 N CB -0.092 38.382 38.487 -0.022 0.000 0.972 326 N HN 0.452 nan 8.380 nan 0.000 0.456 327 F N 0.376 120.408 119.950 0.137 0.000 2.556 327 F HA 0.314 5.214 4.527 0.623 0.000 0.327 327 F C 0.883 176.763 175.800 0.133 0.000 1.059 327 F CA -1.138 56.966 58.000 0.173 0.000 0.953 327 F CB 1.228 40.373 39.000 0.241 0.000 1.227 327 F HN -0.249 nan 8.300 nan 0.000 0.478 328 D N 0.649 121.238 120.400 0.316 0.000 2.358 328 D HA 0.109 5.127 4.640 0.630 0.000 0.244 328 D C -0.876 175.437 176.300 0.021 0.000 1.163 328 D CA 0.054 54.090 54.000 0.060 0.000 0.945 328 D CB 0.775 41.481 40.800 -0.156 0.000 1.152 328 D HN 0.373 nan 8.370 nan 0.000 0.451 329 D N 0.312 120.641 120.400 -0.119 0.000 2.210 329 D HA 0.264 5.282 4.640 0.630 0.000 0.249 329 D C -0.488 175.665 176.300 -0.245 0.000 1.078 329 D CA 0.122 54.091 54.000 -0.052 0.000 0.875 329 D CB 0.612 41.404 40.800 -0.013 0.000 1.175 329 D HN 0.212 nan 8.370 nan 0.000 0.440 330 Y N -0.171 120.165 120.300 0.061 0.000 2.536 330 Y HA 0.190 5.118 4.550 0.629 0.000 0.347 330 Y C 0.739 176.662 175.900 0.038 0.000 1.000 330 Y CA -1.093 57.037 58.100 0.050 0.000 1.051 330 Y CB 1.329 39.819 38.460 0.051 0.000 1.259 330 Y HN 0.229 nan 8.280 nan 0.000 0.468 331 E N 2.276 122.587 120.200 0.186 0.000 2.366 331 E HA 0.020 4.748 4.350 0.630 0.000 0.266 331 E C -0.729 175.934 176.600 0.106 0.000 1.015 331 E CA -0.418 56.050 56.400 0.113 0.000 0.906 331 E CB 0.577 30.327 29.700 0.084 0.000 0.979 331 E HN 0.436 nan 8.360 nan 0.000 0.443 332 E N 3.409 123.656 120.200 0.079 0.000 2.366 332 E HA 0.108 4.836 4.350 0.630 0.000 0.266 332 E C -0.485 176.142 176.600 0.045 0.000 1.051 332 E CA 0.199 56.635 56.400 0.060 0.000 0.884 332 E CB 1.270 31.001 29.700 0.051 0.000 1.006 332 E HN 0.547 nan 8.360 nan 0.000 0.417 333 E N 1.441 121.662 120.200 0.035 0.000 2.331 333 E HA 0.125 4.853 4.350 0.630 0.000 0.275 333 E C -0.818 175.796 176.600 0.023 0.000 0.895 333 E CA -0.680 55.736 56.400 0.026 0.000 0.753 333 E CB 1.296 31.008 29.700 0.019 0.000 1.216 333 E HN 0.487 nan 8.360 nan 0.000 0.434 334 E N 4.087 124.300 120.200 0.022 0.000 2.437 334 E HA 0.009 4.737 4.350 0.630 0.000 0.263 334 E C -0.323 176.293 176.600 0.027 0.000 1.030 334 E CA 0.058 56.474 56.400 0.026 0.000 0.934 334 E CB 0.605 30.319 29.700 0.023 0.000 0.943 334 E HN 0.414 nan 8.360 nan 0.000 0.444 335 I N 3.553 124.148 120.570 0.041 0.000 2.276 335 I HA 0.151 4.699 4.170 0.630 0.000 0.290 335 I C 0.410 176.560 176.117 0.055 0.000 1.109 335 I CA -0.571 60.763 61.300 0.057 0.000 1.229 335 I CB 0.035 38.095 38.000 0.101 0.000 1.452 335 I HN 0.497 nan 8.210 nan 0.000 0.497 336 R N 5.673 126.195 120.500 0.035 0.000 2.349 336 R HA 0.748 5.466 4.340 0.630 0.000 0.299 336 R C -1.141 175.181 176.300 0.038 0.000 1.027 336 R CA -0.508 55.611 56.100 0.033 0.000 0.958 336 R CB 1.479 31.790 30.300 0.019 0.000 1.047 336 R HN 0.243 nan 8.270 nan 0.000 0.468 340 N N 3.645 122.359 118.700 0.023 0.000 2.400 340 N HA 0.276 5.394 4.740 0.630 0.000 0.288 340 N C -0.861 174.664 175.510 0.026 0.000 1.024 340 N CA -0.271 52.793 53.050 0.023 0.000 0.894 340 N CB 2.302 40.800 38.487 0.019 0.000 1.173 340 N HN 0.330 nan 8.380 nan 0.000 0.487 341 E N 1.991 122.210 120.200 0.032 0.000 2.376 341 E HA -0.002 4.726 4.350 0.630 0.000 0.266 341 E C -0.651 175.970 176.600 0.036 0.000 1.009 341 E CA -0.080 56.342 56.400 0.037 0.000 0.902 341 E CB 0.481 30.208 29.700 0.045 0.000 0.972 341 E HN 0.148 nan 8.360 nan 0.000 0.439 342 K N 2.988 123.410 120.400 0.036 0.000 2.159 342 K HA 0.234 4.932 4.320 0.630 0.000 0.266 342 K C -0.181 176.471 176.600 0.086 0.000 0.975 342 K CA -0.657 55.656 56.287 0.043 0.000 0.865 342 K CB 1.300 33.813 32.500 0.022 0.000 1.087 342 K HN 0.739 nan 8.250 nan 0.000 0.446 343 C N 1.963 121.321 119.300 0.097 0.000 4.167 343 C HA -0.129 4.709 4.460 0.630 0.000 0.302 343 C C 1.904 176.995 174.990 0.169 0.000 1.384 343 C CA 0.584 59.690 59.018 0.146 0.000 2.041 343 C CB -2.413 25.513 27.740 0.310 0.000 1.303 343 C HN 1.067 nan 8.230 nan 0.000 0.718 344 G N 0.399 109.258 108.800 0.099 0.000 2.421 344 G HA2 -0.202 4.136 3.960 0.630 0.000 0.216 344 G HA3 -0.202 4.136 3.960 0.630 0.000 0.216 344 G C 1.424 176.367 174.900 0.072 0.000 1.171 344 G CA 1.426 46.583 45.100 0.096 0.000 0.775 344 G HN 0.577 nan 8.290 nan 0.000 0.543 345 K N 0.519 120.931 120.400 0.020 0.000 2.057 345 K HA 0.047 4.745 4.320 0.630 0.000 0.206 345 K C 2.486 179.037 176.600 -0.082 0.000 1.050 345 K CA 1.114 57.391 56.287 -0.018 0.000 0.935 345 K CB -0.253 32.230 32.500 -0.028 0.000 0.715 345 K HN 0.281 nan 8.250 nan 0.000 0.439 346 E N -0.737 119.356 120.200 -0.179 0.000 2.085 346 E HA -0.130 4.598 4.350 0.630 0.000 0.194 346 E C 0.619 176.860 176.600 -0.599 0.000 0.994 346 E CA 1.262 57.380 56.400 -0.471 0.000 0.801 346 E CB -0.084 29.159 29.700 -0.762 0.000 0.743 346 E HN 0.254 nan 8.360 nan 0.000 0.453 347 F N -0.595 119.367 119.950 0.022 0.000 2.708 347 F HA 0.306 5.211 4.527 0.630 0.000 0.300 347 F C 1.793 177.648 175.800 0.092 0.000 1.118 347 F CA -0.276 57.755 58.000 0.053 0.000 1.307 347 F CB 0.136 39.124 39.000 -0.021 0.000 0.986 347 F HN -0.119 nan 8.300 nan 0.000 0.522 348 S N 1.241 117.030 115.700 0.149 0.000 2.365 348 S HA -0.282 4.566 4.470 0.630 0.000 0.225 348 S C 2.167 176.848 174.600 0.136 0.000 1.039 348 S CA 2.356 60.629 58.200 0.121 0.000 1.033 348 S CB -0.217 63.016 63.200 0.054 0.000 0.887 348 S HN 0.696 nan 8.310 nan 0.000 0.447 349 E N -0.893 119.380 120.200 0.122 0.000 2.427 349 E HA 0.019 4.748 4.350 0.630 0.000 0.196 349 E C 0.805 177.480 176.600 0.126 0.000 1.028 349 E CA -0.168 56.282 56.400 0.084 0.000 0.864 349 E CB -0.292 29.421 29.700 0.022 0.000 0.813 349 E HN 0.555 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.006 119.950 0.094 0.000 2.286 350 F HA 0.000 4.905 4.527 0.629 0.000 0.279 350 F CA 0.000 58.055 58.000 0.091 0.000 1.383 350 F CB 0.000 39.076 39.000 0.126 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574